(Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile

C16H13NOS — CID 101045592

IUPAC(Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile
SMILESCOc1ccc(S/C=C(\C#N)c2ccccc2)cc1
InChIInChI=1S/C16H13NOS/c1-18-15-7-9-16(10-8-15)19-12-14(11-17)13-5-3-2-4-6-13/h2-10,12H,1H3/b14-12+
InChIKeyDBZPIBPYJUQPEM-WYMLVPIESA-N
MW267.35 g/mol
LogP4.35
Rot. Bonds4

About (Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile

(Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile (PubChem CID 101045592) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is (Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile
PubChem CID101045592
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name(Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile
SMILESCOc1ccc(S/C=C(\C#N)c2ccccc2)cc1
InChIInChI=1S/C16H13NOS/c1-18-15-7-9-16(10-8-15)19-12-14(11-17)13-5-3-2-4-6-13/h2-10,12H,1H3/b14-12+
InChIKeyDBZPIBPYJUQPEM-WYMLVPIESA-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-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
2-(4-methoxyphenyl)-5-phenylpenta-2,4-dienenitrile
CID 3317052
(E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile
CID 155774784
1-methoxy-4-[(E)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethenyl]sulfanylbenzene
CID 14909159
(Z)-2-(4-methoxyphenyl)-4-methylhex-2-enenitrile
CID 129095571
(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 22302618
anisole;cyanic acid
CID 174663500
(Z)-2-(3-methoxyphenyl)but-2-enenitrile
CID 10035075
(Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile
CID 1042620
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)sulfanyl-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile (CID 101045592) is (Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile is COc1ccc(S/C=C(\C#N)c2ccccc2)cc1.
What is the InChIKey of (Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile?
The InChIKey is DBZPIBPYJUQPEM-WYMLVPIESA-N. The full InChI is InChI=1S/C16H13NOS/c1-18-15-7-9-16(10-8-15)19-12-14(11-17)13-5-3-2-4-6-13/h2-10,12H,1H3/b14-12+.
What are the key properties of (Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile?
(Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-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)sulfanyl-2-phenylprop-2-enenitrile is sourced from PubChem (CID 101045592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).