3-(thian-4-yl)benzonitrile

C12H13NS — CID 117292000

IUPAC3-(thian-4-yl)benzonitrile
SMILESN#Cc1cccc(C2CCSCC2)c1
InChIInChI=1S/C12H13NS/c13-9-10-2-1-3-12(8-10)11-4-6-14-7-5-11/h1-3,8,11H,4-7H2
InChIKeyRCCIYTGAWZTACO-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.17
Rot. Bonds1

About 3-(thian-4-yl)benzonitrile

3-(thian-4-yl)benzonitrile (PubChem CID 117292000) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-(thian-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(thian-4-yl)benzonitrile
PubChem CID117292000
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name3-(thian-4-yl)benzonitrile
SMILESN#Cc1cccc(C2CCSCC2)c1
InChIInChI=1S/C12H13NS/c13-9-10-2-1-3-12(8-10)11-4-6-14-7-5-11/h1-3,8,11H,4-7H2
InChIKeyRCCIYTGAWZTACO-UHFFFAOYSA-N
XLogP3.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(thian-4-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(azepan-4-yl)benzonitrile
CID 141182585
3-pyrrolidin-3-ylbenzonitrile;hydrochloride
CID 139593331
3-[(1R)-3-oxocyclopentyl]benzonitrile
CID 162342996
3-(oxan-3-yl)benzonitrile
CID 175490796
4-phenylthiane
CID 601191
2-[3-(thian-4-yl)phenyl]pyrrolidine
CID 117372154
3-[(2S)-oxiran-2-yl]benzonitrile
CID 53471231
3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile
CID 114601548
3-[(1R,2R)-2-aminocyclopentyl]benzonitrile
CID 130943914
2-[3-(thian-4-yl)phenyl]propan-2-ol
CID 117345675
4-cyclobutylpiperazine-1-carbaldehyde;3-cyclopropylbenzonitrile
CID 143766522
3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile
CID 16688303

Frequently Asked Questions

What is the IUPAC name of 3-(thian-4-yl)benzonitrile?
The IUPAC name of 3-(thian-4-yl)benzonitrile (CID 117292000) is 3-(thian-4-yl)benzonitrile.
What is the SMILES notation for 3-(thian-4-yl)benzonitrile?
The canonical SMILES for 3-(thian-4-yl)benzonitrile is N#Cc1cccc(C2CCSCC2)c1.
What is the InChIKey of 3-(thian-4-yl)benzonitrile?
The InChIKey is RCCIYTGAWZTACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c13-9-10-2-1-3-12(8-10)11-4-6-14-7-5-11/h1-3,8,11H,4-7H2.
What are the key properties of 3-(thian-4-yl)benzonitrile?
3-(thian-4-yl)benzonitrile has a molecular weight of 203.31 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-4-yl)benzonitrile is sourced from PubChem (CID 117292000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).