(Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile

C16H13NOS — CID 1042620

IUPAC(Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)Sc2ccccc2)cc1
InChIInChI=1S/C16H13NOS/c1-18-14-9-7-13(8-10-14)11-16(12-17)19-15-5-3-2-4-6-15/h2-11H,1H3/b16-11-
InChIKeyOFHGAZXSKBCTSS-WJDWOHSUSA-N
MW267.35 g/mol
LogP4.35
Rot. Bonds4

About (Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile

(Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile (PubChem CID 1042620) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is (Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile
PubChem CID1042620
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name(Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)Sc2ccccc2)cc1
InChIInChI=1S/C16H13NOS/c1-18-14-9-7-13(8-10-14)11-16(12-17)19-15-5-3-2-4-6-15/h2-11H,1H3/b16-11-
InChIKeyOFHGAZXSKBCTSS-WJDWOHSUSA-N
XLogP4.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile
CID 6478651
(Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile
CID 6478045
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044
(E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 11816521
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
anisole;cyanic acid
CID 174663500
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785
(Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile
CID 101045592
3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile
CID 54029927
3-chloro-3-(4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 54258462

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile?
The IUPAC name of (Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile (CID 1042620) is (Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile is COc1ccc(/C=C(/C#N)Sc2ccccc2)cc1.
What is the InChIKey of (Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile?
The InChIKey is OFHGAZXSKBCTSS-WJDWOHSUSA-N. The full InChI is InChI=1S/C16H13NOS/c1-18-14-9-7-13(8-10-14)11-16(12-17)19-15-5-3-2-4-6-15/h2-11H,1H3/b16-11-.
What are the key properties of (Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile?
(Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile has a molecular weight of 267.35 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile is sourced from PubChem (CID 1042620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).