3-(2-sulfanylpropan-2-yl)benzonitrile

C10H11NS — CID 91874176

IUPAC3-(2-sulfanylpropan-2-yl)benzonitrile
SMILESCC(C)(S)c1cccc(C#N)c1
InChIInChI=1S/C10H11NS/c1-10(2,12)9-5-3-4-8(6-9)7-11/h3-6,12H,1-2H3
InChIKeySIMYPPYBYMAAHK-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.72
Rot. Bonds1

About 3-(2-sulfanylpropan-2-yl)benzonitrile

3-(2-sulfanylpropan-2-yl)benzonitrile (PubChem CID 91874176) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-(2-sulfanylpropan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-sulfanylpropan-2-yl)benzonitrile
PubChem CID91874176
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name3-(2-sulfanylpropan-2-yl)benzonitrile
SMILESCC(C)(S)c1cccc(C#N)c1
InChIInChI=1S/C10H11NS/c1-10(2,12)9-5-3-4-8(6-9)7-11/h3-6,12H,1-2H3
InChIKeySIMYPPYBYMAAHK-UHFFFAOYSA-N
XLogP2.72
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxypropan-2-yl)benzonitrile
CID 89355982
3-(3-methylpenta-1,4-dien-3-yl)benzonitrile
CID 169282312
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
2-(3-cyanophenyl)propan-2-ylphosphonic acid
CID 22677001
2-(3-cyanophenyl)-2-methylbutanoyl chloride
CID 117047850
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
2-(3-cyanophenyl)-2-methylpentanedioic acid
CID 117050144
3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile
CID 156764620
3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481441
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163
5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile
CID 154985446
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylpropan-2-yl)benzonitrile?
The IUPAC name of 3-(2-sulfanylpropan-2-yl)benzonitrile (CID 91874176) is 3-(2-sulfanylpropan-2-yl)benzonitrile.
What is the SMILES notation for 3-(2-sulfanylpropan-2-yl)benzonitrile?
The canonical SMILES for 3-(2-sulfanylpropan-2-yl)benzonitrile is CC(C)(S)c1cccc(C#N)c1.
What is the InChIKey of 3-(2-sulfanylpropan-2-yl)benzonitrile?
The InChIKey is SIMYPPYBYMAAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-10(2,12)9-5-3-4-8(6-9)7-11/h3-6,12H,1-2H3.
What are the key properties of 3-(2-sulfanylpropan-2-yl)benzonitrile?
3-(2-sulfanylpropan-2-yl)benzonitrile has a molecular weight of 177.27 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylpropan-2-yl)benzonitrile is sourced from PubChem (CID 91874176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).