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

C15H11Cl2NO2S2 — CID 68948574

IUPAC(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C=C(/C#N)S(=O)(=O)Cc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C15H11Cl2NO2S2/c1-10-2-5-13(21-10)7-14(8-18)22(19,20)9-11-3-4-12(16)6-15(11)17/h2-7H,9H2,1H3/b14-7-
InChIKeyJYGQCLSISVBWRS-AUWJEWJLSA-N
MW372.30 g/mol
LogP4.84
Rot. Bonds4

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

(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile (PubChem CID 68948574) has the molecular formula C15H11Cl2NO2S2 and a molecular weight of 372.30 g/mol. Its IUPAC name is (Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
PubChem CID68948574
Molecular FormulaC15H11Cl2NO2S2
Molecular Weight372.30 g/mol
Exact Mass370.96
IUPAC Name(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C=C(/C#N)S(=O)(=O)Cc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C15H11Cl2NO2S2/c1-10-2-5-13(21-10)7-14(8-18)22(19,20)9-11-3-4-12(16)6-15(11)17/h2-7H,9H2,1H3/b14-7-
InChIKeyJYGQCLSISVBWRS-AUWJEWJLSA-N
XLogP4.84
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 54.84
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-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile (CID 68948574) is (Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile is Cc1ccc(/C=C(/C#N)S(=O)(=O)Cc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of (Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is JYGQCLSISVBWRS-AUWJEWJLSA-N. The full InChI is InChI=1S/C15H11Cl2NO2S2/c1-10-2-5-13(21-10)7-14(8-18)22(19,20)9-11-3-4-12(16)6-15(11)17/h2-7H,9H2,1H3/b14-7-.
What are the key properties of (Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 372.30 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 68948574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).