4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile

C12H15NOS — CID 114484031

IUPAC4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CSCCCO
InChIInChI=1S/C12H15NOS/c1-10-7-11(8-13)3-4-12(10)9-15-6-2-5-14/h3-4,7,14H,2,5-6,9H2,1H3
InChIKeyPXRGKVWXITUPML-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.48
Rot. Bonds5

About 4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile

4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile (PubChem CID 114484031) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile
PubChem CID114484031
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CSCCCO
InChIInChI=1S/C12H15NOS/c1-10-7-11(8-13)3-4-12(10)9-15-6-2-5-14/h3-4,7,14H,2,5-6,9H2,1H3
InChIKeyPXRGKVWXITUPML-UHFFFAOYSA-N
XLogP2.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylsulfanylmethyl)-3-methylbenzonitrile
CID 114483972
2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide
CID 114233666
methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate
CID 114482426
5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile
CID 66128937
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile
CID 114010572
3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 114483987
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
CID 106427385
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 114483968

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile?
The IUPAC name of 4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile (CID 114484031) is 4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1CSCCCO.
What is the InChIKey of 4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile?
The InChIKey is PXRGKVWXITUPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-10-7-11(8-13)3-4-12(10)9-15-6-2-5-14/h3-4,7,14H,2,5-6,9H2,1H3.
What are the key properties of 4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile?
4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile has a molecular weight of 221.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile is sourced from PubChem (CID 114484031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).