(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile

C15H12BrNO2S2 — CID 68943037

IUPAC(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C=C(/C#N)S(=O)(=O)Cc2ccc(Br)cc2)s1
InChIInChI=1S/C15H12BrNO2S2/c1-11-2-7-14(20-11)8-15(9-17)21(18,19)10-12-3-5-13(16)6-4-12/h2-8H,10H2,1H3/b15-8-
InChIKeyUNOMSKUPBQLSAZ-NVNXTCNLSA-N
MW382.30 g/mol
LogP4.30
Rot. Bonds4

About (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile

(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile (PubChem CID 68943037) has the molecular formula C15H12BrNO2S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
PubChem CID68943037
Molecular FormulaC15H12BrNO2S2
Molecular Weight382.30 g/mol
Exact Mass380.95
IUPAC Name(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C=C(/C#N)S(=O)(=O)Cc2ccc(Br)cc2)s1
InChIInChI=1S/C15H12BrNO2S2/c1-11-2-7-14(20-11)8-15(9-17)21(18,19)10-12-3-5-13(16)6-4-12/h2-8H,10H2,1H3/b15-8-
InChIKeyUNOMSKUPBQLSAZ-NVNXTCNLSA-N
XLogP4.30
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.30
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-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile (CID 68943037) is (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile is Cc1ccc(/C=C(/C#N)S(=O)(=O)Cc2ccc(Br)cc2)s1.
What is the InChIKey of (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is UNOMSKUPBQLSAZ-NVNXTCNLSA-N. The full InChI is InChI=1S/C15H12BrNO2S2/c1-11-2-7-14(20-11)8-15(9-17)21(18,19)10-12-3-5-13(16)6-4-12/h2-8H,10H2,1H3/b15-8-.
What are the key properties of (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 382.30 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 68943037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).