2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile

C13H15NS — CID 139616091

IUPAC2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile
SMILESCCCC(C#N)=CSc1ccccc1C
InChIInChI=1S/C13H15NS/c1-3-6-12(9-14)10-15-13-8-5-4-7-11(13)2/h4-5,7-8,10H,3,6H2,1-2H3
InChIKeyNHOJDBBPQSTSRX-UHFFFAOYSA-N
MW217.34 g/mol
LogP4.29
Rot. Bonds4

About 2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile

2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile (PubChem CID 139616091) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile.

Molecular Properties

Compound Name2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile
PubChem CID139616091
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile
SMILESCCCC(C#N)=CSc1ccccc1C
InChIInChI=1S/C13H15NS/c1-3-6-12(9-14)10-15-13-8-5-4-7-11(13)2/h4-5,7-8,10H,3,6H2,1-2H3
InChIKeyNHOJDBBPQSTSRX-UHFFFAOYSA-N
XLogP4.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[(Z)-2-(2-methylphenyl)sulfanylethenyl]sulfanylbenzene
CID 166447004
[(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate
CID 91715400
(E)-3-(2-methylphenyl)sulfanylprop-2-en-1-ol
CID 130130727
ethane;(2-methylphenyl) thiocyanate
CID 143604497
2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile
CID 139616122
2-(2-methylphenyl)sulfanylethenone
CID 139826064
2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile
CID 66092993
1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene
CID 131233381
2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile
CID 139616155
ethane;(2E)-2-(phosphanylmethylidene)pentanenitrile
CID 144712712
2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile
CID 60890310
ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene
CID 177195122

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile?
The IUPAC name of 2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile (CID 139616091) is 2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile.
What is the SMILES notation for 2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile?
The canonical SMILES for 2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile is CCCC(C#N)=CSc1ccccc1C.
What is the InChIKey of 2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile?
The InChIKey is NHOJDBBPQSTSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-3-6-12(9-14)10-15-13-8-5-4-7-11(13)2/h4-5,7-8,10H,3,6H2,1-2H3.
What are the key properties of 2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile?
2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile has a molecular weight of 217.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile is sourced from PubChem (CID 139616091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).