4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile

C12H12ClNOS — CID 66143167

IUPAC4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile
SMILESN#CC1(Sc2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C12H12ClNOS/c13-10-1-3-11(4-2-10)16-12(9-14)5-7-15-8-6-12/h1-4H,5-8H2
InChIKeyXTGYAVVAWMCMSH-UHFFFAOYSA-N
MW253.75 g/mol
LogP3.50
Rot. Bonds2

About 4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile

4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile (PubChem CID 66143167) has the molecular formula C12H12ClNOS and a molecular weight of 253.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile
PubChem CID66143167
Molecular FormulaC12H12ClNOS
Molecular Weight253.75 g/mol
Exact Mass253.03
IUPAC Name4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile
SMILESN#CC1(Sc2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C12H12ClNOS/c13-10-1-3-11(4-2-10)16-12(9-14)5-7-15-8-6-12/h1-4H,5-8H2
InChIKeyXTGYAVVAWMCMSH-UHFFFAOYSA-N
XLogP3.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile (CID 66143167) is 4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile is N#CC1(Sc2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile?
The InChIKey is XTGYAVVAWMCMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS/c13-10-1-3-11(4-2-10)16-12(9-14)5-7-15-8-6-12/h1-4H,5-8H2.
What are the key properties of 4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile?
4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile has a molecular weight of 253.75 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyloxane-4-carbonitrile is sourced from PubChem (CID 66143167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).