(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile

C15H12ClNO2S2 — CID 68945585

IUPAC(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccsc1/C=C(/C#N)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO2S2/c1-11-6-7-20-15(11)8-14(9-17)21(18,19)10-12-2-4-13(16)5-3-12/h2-8H,10H2,1H3/b14-8-
InChIKeyHOBVPVVUPIOIMS-ZSOIEALJSA-N
MW337.85 g/mol
LogP4.19
Rot. Bonds4

About (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile

(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile (PubChem CID 68945585) has the molecular formula C15H12ClNO2S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
PubChem CID68945585
Molecular FormulaC15H12ClNO2S2
Molecular Weight337.85 g/mol
Exact Mass337.00
IUPAC Name(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccsc1/C=C(/C#N)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO2S2/c1-11-6-7-20-15(11)8-14(9-17)21(18,19)10-12-2-4-13(16)5-3-12/h2-8H,10H2,1H3/b14-8-
InChIKeyHOBVPVVUPIOIMS-ZSOIEALJSA-N
XLogP4.19
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile (CID 68945585) is (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile is Cc1ccsc1/C=C(/C#N)S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is HOBVPVVUPIOIMS-ZSOIEALJSA-N. The full InChI is InChI=1S/C15H12ClNO2S2/c1-11-6-7-20-15(11)8-14(9-17)21(18,19)10-12-2-4-13(16)5-3-12/h2-8H,10H2,1H3/b14-8-.
What are the key properties of (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 337.85 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 68945585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).