(Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid

C15H10ClNO4S — CID 134869622

IUPAC(Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1Cl)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClNO4S/c16-11-6-2-1-5-10(11)9-14(15(18)19)22-13-8-4-3-7-12(13)17(20)21/h1-9H,(H,18,19)/b14-9-
InChIKeyWQHOBNBJFIBEGY-ZROIWOOFSA-N
MW335.77 g/mol
LogP4.47
Rot. Bonds5

About (Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid

(Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid (PubChem CID 134869622) has the molecular formula C15H10ClNO4S and a molecular weight of 335.77 g/mol. Its IUPAC name is (Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid
PubChem CID134869622
Molecular FormulaC15H10ClNO4S
Molecular Weight335.77 g/mol
Exact Mass335.00
IUPAC Name(Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1Cl)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClNO4S/c16-11-6-2-1-5-10(11)9-14(15(18)19)22-13-8-4-3-7-12(13)17(20)21/h1-9H,(H,18,19)/b14-9-
InChIKeyWQHOBNBJFIBEGY-ZROIWOOFSA-N
XLogP4.47
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid (CID 134869622) is (Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid is O=C(O)/C(=C/c1ccccc1Cl)Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid?
The InChIKey is WQHOBNBJFIBEGY-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H10ClNO4S/c16-11-6-2-1-5-10(11)9-14(15(18)19)22-13-8-4-3-7-12(13)17(20)21/h1-9H,(H,18,19)/b14-9-.
What are the key properties of (Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid?
(Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid has a molecular weight of 335.77 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid is sourced from PubChem (CID 134869622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).