(3S)-3-(4-bromophenyl)sulfanylheptanoic acid

C13H17BrO2S — CID 129385929

IUPAC(3S)-3-(4-bromophenyl)sulfanylheptanoic acid
SMILESCCCC[C@@H](CC(=O)O)Sc1ccc(Br)cc1
InChIInChI=1S/C13H17BrO2S/c1-2-3-4-12(9-13(15)16)17-11-7-5-10(14)6-8-11/h5-8,12H,2-4,9H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyUIQYGRVZWWGABO-LBPRGKRZSA-N
MW317.25 g/mol
LogP4.57
Rot. Bonds7

About (3S)-3-(4-bromophenyl)sulfanylheptanoic acid

(3S)-3-(4-bromophenyl)sulfanylheptanoic acid (PubChem CID 129385929) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)sulfanylheptanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)sulfanylheptanoic acid
PubChem CID129385929
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name(3S)-3-(4-bromophenyl)sulfanylheptanoic acid
SMILESCCCC[C@@H](CC(=O)O)Sc1ccc(Br)cc1
InChIInChI=1S/C13H17BrO2S/c1-2-3-4-12(9-13(15)16)17-11-7-5-10(14)6-8-11/h5-8,12H,2-4,9H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyUIQYGRVZWWGABO-LBPRGKRZSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)sulfanylheptanoic acid?
The IUPAC name of (3S)-3-(4-bromophenyl)sulfanylheptanoic acid (CID 129385929) is (3S)-3-(4-bromophenyl)sulfanylheptanoic acid.
What is the SMILES notation for (3S)-3-(4-bromophenyl)sulfanylheptanoic acid?
The canonical SMILES for (3S)-3-(4-bromophenyl)sulfanylheptanoic acid is CCCC[C@@H](CC(=O)O)Sc1ccc(Br)cc1.
What is the InChIKey of (3S)-3-(4-bromophenyl)sulfanylheptanoic acid?
The InChIKey is UIQYGRVZWWGABO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-2-3-4-12(9-13(15)16)17-11-7-5-10(14)6-8-11/h5-8,12H,2-4,9H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (3S)-3-(4-bromophenyl)sulfanylheptanoic acid?
(3S)-3-(4-bromophenyl)sulfanylheptanoic acid has a molecular weight of 317.25 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)sulfanylheptanoic acid is sourced from PubChem (CID 129385929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).