2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid

C15H12BrNO3S — CID 1076687

IUPAC2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cccc(C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C15H12BrNO3S/c16-11-4-6-12(7-5-11)17-15(20)10-2-1-3-13(8-10)21-9-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyXTIMNDVECJMYMG-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.88
Rot. Bonds5

About 2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid

2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid (PubChem CID 1076687) has the molecular formula C15H12BrNO3S and a molecular weight of 366.24 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid
PubChem CID1076687
Molecular FormulaC15H12BrNO3S
Molecular Weight366.24 g/mol
Exact Mass364.97
IUPAC Name2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cccc(C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C15H12BrNO3S/c16-11-4-6-12(7-5-11)17-15(20)10-2-1-3-13(8-10)21-9-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyXTIMNDVECJMYMG-UHFFFAOYSA-N
XLogP3.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid (CID 1076687) is 2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid is O=C(O)CSc1cccc(C(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid?
The InChIKey is XTIMNDVECJMYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3S/c16-11-4-6-12(7-5-11)17-15(20)10-2-1-3-13(8-10)21-9-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19).
What are the key properties of 2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid?
2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid has a molecular weight of 366.24 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)carbamoyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 1076687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).