2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile

C15H13ClN2OS2 — CID 4167031

IUPAC2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
SMILESCOc1ccc(C(=C(C#N)C#N)C(Cl)=C(SC)SC)cc1
InChIInChI=1S/C15H13ClN2OS2/c1-19-12-6-4-10(5-7-12)13(11(8-17)9-18)14(16)15(20-2)21-3/h4-7H,1-3H3
InChIKeyKFHDQTNQCBDDCI-UHFFFAOYSA-N
MW336.87 g/mol
LogP4.63
Rot. Bonds5

About 2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile

2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile (PubChem CID 4167031) has the molecular formula C15H13ClN2OS2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
PubChem CID4167031
Molecular FormulaC15H13ClN2OS2
Molecular Weight336.87 g/mol
Exact Mass336.02
IUPAC Name2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
SMILESCOc1ccc(C(=C(C#N)C#N)C(Cl)=C(SC)SC)cc1
InChIInChI=1S/C15H13ClN2OS2/c1-19-12-6-4-10(5-7-12)13(11(8-17)9-18)14(16)15(20-2)21-3/h4-7H,1-3H3
InChIKeyKFHDQTNQCBDDCI-UHFFFAOYSA-N
XLogP4.63
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
CID 2724612
1-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethenol
CID 10444427
(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile
CID 6425282
3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile
CID 54029927
3-chloro-3-(4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 54258462
(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate
CID 11347952
2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate
CID 91334689
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile
CID 19610575

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile (CID 4167031) is 2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile is COc1ccc(C(=C(C#N)C#N)C(Cl)=C(SC)SC)cc1.
What is the InChIKey of 2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
The InChIKey is KFHDQTNQCBDDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS2/c1-19-12-6-4-10(5-7-12)13(11(8-17)9-18)14(16)15(20-2)21-3/h4-7H,1-3H3.
What are the key properties of 2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile has a molecular weight of 336.87 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 4167031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).