5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile

C13H12ClNS — CID 66143558

IUPAC5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile
SMILESN#CC1(Sc2ccc(Cl)cc2)CC2(CC2)C1
InChIInChI=1S/C13H12ClNS/c14-10-1-3-11(4-2-10)16-13(9-15)7-12(8-13)5-6-12/h1-4H,5-8H2
InChIKeyCZVGTCMXKKCWNS-UHFFFAOYSA-N
MW249.77 g/mol
LogP4.27
Rot. Bonds2

About 5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile

5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile (PubChem CID 66143558) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile
PubChem CID66143558
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile
SMILESN#CC1(Sc2ccc(Cl)cc2)CC2(CC2)C1
InChIInChI=1S/C13H12ClNS/c14-10-1-3-11(4-2-10)16-13(9-15)7-12(8-13)5-6-12/h1-4H,5-8H2
InChIKeyCZVGTCMXKKCWNS-UHFFFAOYSA-N
XLogP4.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile (CID 66143558) is 5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile is N#CC1(Sc2ccc(Cl)cc2)CC2(CC2)C1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile?
The InChIKey is CZVGTCMXKKCWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS/c14-10-1-3-11(4-2-10)16-13(9-15)7-12(8-13)5-6-12/h1-4H,5-8H2.
What are the key properties of 5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile?
5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile has a molecular weight of 249.77 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 66143558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).