3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile

C11H13NOS — CID 117033970

IUPAC3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile
SMILESCOc1ccc(SCCC#N)c(C)c1
InChIInChI=1S/C11H13NOS/c1-9-8-10(13-2)4-5-11(9)14-7-3-6-12/h4-5,8H,3,7H2,1-2H3
InChIKeyRZOCQBPMFOTYCE-UHFFFAOYSA-N
MW207.30 g/mol
LogP3.01
Rot. Bonds4

About 3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile

3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile (PubChem CID 117033970) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile
PubChem CID117033970
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile
SMILESCOc1ccc(SCCC#N)c(C)c1
InChIInChI=1S/C11H13NOS/c1-9-8-10(13-2)4-5-11(9)14-7-3-6-12/h4-5,8H,3,7H2,1-2H3
InChIKeyRZOCQBPMFOTYCE-UHFFFAOYSA-N
XLogP3.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile
CID 117033972
2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile
CID 117035597
4-(4-methoxy-2,6-dimethylphenyl)butanenitrile
CID 83940113
2-(4-methoxy-2-methylphenyl)sulfanyl-2-methylpropan-1-amine
CID 117032593
(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile
CID 131124943
4-[(4-methoxy-2-methylphenyl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 82304530
3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile
CID 117033966
2-(2-hydroxyethylsulfanyl)-4-methoxyphenol
CID 86108136
3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile
CID 172588417
3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 101342129
3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile
CID 118826042
3-(2-hydroxy-5-methoxyphenyl)propanenitrile
CID 130773609

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile?
The IUPAC name of 3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile (CID 117033970) is 3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile?
The canonical SMILES for 3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile is COc1ccc(SCCC#N)c(C)c1.
What is the InChIKey of 3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile?
The InChIKey is RZOCQBPMFOTYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-9-8-10(13-2)4-5-11(9)14-7-3-6-12/h4-5,8H,3,7H2,1-2H3.
What are the key properties of 3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile?
3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile has a molecular weight of 207.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile is sourced from PubChem (CID 117033970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).