1,4-Dithiaspiro[4.5]decane - PubChem Public Chemical Database

1,4-Dithiaspiro[4.5]decane - Substance Summary (SID 100236)

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Substance Information

Comments

Exports

Data Source:

Depositor: DTP/NCI
External ID: 47026

BioActivity Results:

Tested in BioAssays: All: 6 Inactive: 6
BioActivity Summary: This Substance

with Similar Substances

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Properties Computed from Structure:

Molecular Weight	174.32676 [g/mol]
Molecular Formula	C₈H₁₄S₂
XLogP3-AA	3
H-Bond Donor	0
H-Bond Acceptor	0
Rotatable Bond Count	0
Exact Mass	174.053692
MonoIsotopic Mass	174.053692
Topological Polar Surface Area	0
Heavy Atom Count	10
Formal Charge	0
Complexity	108
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: 1,4-dithiaspiro[4.5]decane
Canonical SMILES: C1CCC2(CC1)SCCS2
InChI: InChI=1S/C8H14S2/c1-2-4-8(5-3-1)9-6-7-10-8/h1-7H2

InChIKey: CWBCHVVTDJAGBP-UHFFFAOYSA-N

Substance Information:

SID 100236

Deposit Date: 2005-03-26
Modify Date: 2008-02-29

CID 96001

Create Date: 2005-03-26

Related Substances:

Same: 10 Links

Similar Substances: 10 Links

Depositor-Supplied Comments:

DTP/NCI from molfile. Release-June 2007.
Structure Evaluation:Consistent with Molecular Formula.
Deposition record created from database webdb on host dtpiv1.ncifcrf.gov on Feb 22, 2008

ASN1

XML

SDF


	2D		3D

Compound ID	96001
Molecular Weight	174.32676 [g/mol]
Molecular Formula	C₈H₁₄S₂
XLogP3-AA	3
H-Bond Donor	0
H-Bond Acceptor	0

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BioActivity Summary:

This Substance
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