(3S)-3-(2-bromophenyl)thian-3-ol

C11H13BrOS — CID 125041514

IUPAC(3S)-3-(2-bromophenyl)thian-3-ol
SMILESO[C@]1(c2ccccc2Br)CCCSC1
InChIInChI=1S/C11H13BrOS/c12-10-5-2-1-4-9(10)11(13)6-3-7-14-8-11/h1-2,4-5,13H,3,6-8H2/t11-/m1/s1
InChIKeyGSQBUSYRMSVAKU-LLVKDONJSA-N
MW273.19 g/mol
LogP3.16
Rot. Bonds1

About (3S)-3-(2-bromophenyl)thian-3-ol

(3S)-3-(2-bromophenyl)thian-3-ol (PubChem CID 125041514) has the molecular formula C11H13BrOS and a molecular weight of 273.19 g/mol. Its IUPAC name is (3S)-3-(2-bromophenyl)thian-3-ol.

Molecular Properties

Compound Name(3S)-3-(2-bromophenyl)thian-3-ol
PubChem CID125041514
Molecular FormulaC11H13BrOS
Molecular Weight273.19 g/mol
Exact Mass271.99
IUPAC Name(3S)-3-(2-bromophenyl)thian-3-ol
SMILESO[C@]1(c2ccccc2Br)CCCSC1
InChIInChI=1S/C11H13BrOS/c12-10-5-2-1-4-9(10)11(13)6-3-7-14-8-11/h1-2,4-5,13H,3,6-8H2/t11-/m1/s1
InChIKeyGSQBUSYRMSVAKU-LLVKDONJSA-N
XLogP3.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-(2-bromophenyl)thian-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-bromophenyl)thian-3-ol?
The IUPAC name of (3S)-3-(2-bromophenyl)thian-3-ol (CID 125041514) is (3S)-3-(2-bromophenyl)thian-3-ol.
What is the SMILES notation for (3S)-3-(2-bromophenyl)thian-3-ol?
The canonical SMILES for (3S)-3-(2-bromophenyl)thian-3-ol is O[C@]1(c2ccccc2Br)CCCSC1.
What is the InChIKey of (3S)-3-(2-bromophenyl)thian-3-ol?
The InChIKey is GSQBUSYRMSVAKU-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13BrOS/c12-10-5-2-1-4-9(10)11(13)6-3-7-14-8-11/h1-2,4-5,13H,3,6-8H2/t11-/m1/s1.
What are the key properties of (3S)-3-(2-bromophenyl)thian-3-ol?
(3S)-3-(2-bromophenyl)thian-3-ol has a molecular weight of 273.19 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-bromophenyl)thian-3-ol is sourced from PubChem (CID 125041514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).