(E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid

C15H10BrNO4S — CID 45319388

IUPAC(E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Sc2ccccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10BrNO4S/c16-11-3-1-2-4-13(11)22-14-7-5-10(6-8-15(18)19)9-12(14)17(20)21/h1-9H,(H,18,19)/b8-6+
InChIKeyBKYOTZXKNDZHFR-SOFGYWHQSA-N
MW380.22 g/mol
LogP4.61
Rot. Bonds5

About (E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid

(E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid (PubChem CID 45319388) has the molecular formula C15H10BrNO4S and a molecular weight of 380.22 g/mol. Its IUPAC name is (E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid
PubChem CID45319388
Molecular FormulaC15H10BrNO4S
Molecular Weight380.22 g/mol
Exact Mass378.95
IUPAC Name(E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Sc2ccccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10BrNO4S/c16-11-3-1-2-4-13(11)22-14-7-5-10(6-8-15(18)19)9-12(14)17(20)21/h1-9H,(H,18,19)/b8-6+
InChIKeyBKYOTZXKNDZHFR-SOFGYWHQSA-N
XLogP4.61
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 54.61
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 (E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid (CID 45319388) is (E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Sc2ccccc2Br)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid?
The InChIKey is BKYOTZXKNDZHFR-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H10BrNO4S/c16-11-3-1-2-4-13(11)22-14-7-5-10(6-8-15(18)19)9-12(14)17(20)21/h1-9H,(H,18,19)/b8-6+.
What are the key properties of (E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid has a molecular weight of 380.22 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 45319388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).