2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid

C11H13BrO2S2 — CID 57159529

IUPAC2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid
SMILESO=C(O)C[C@]1(c2ccc(Br)s2)CCCCS1
InChIInChI=1S/C11H13BrO2S2/c12-9-4-3-8(16-9)11(7-10(13)14)5-1-2-6-15-11/h3-4H,1-2,5-7H2,(H,13,14)/t11-/m0/s1
InChIKeyPOCFUCWFMKVVBT-NSHDSACASA-N
MW321.26 g/mol
LogP4.10
Rot. Bonds3

About 2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid

2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid (PubChem CID 57159529) has the molecular formula C11H13BrO2S2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid
PubChem CID57159529
Molecular FormulaC11H13BrO2S2
Molecular Weight321.26 g/mol
Exact Mass319.95
IUPAC Name2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid
SMILESO=C(O)C[C@]1(c2ccc(Br)s2)CCCCS1
InChIInChI=1S/C11H13BrO2S2/c12-9-4-3-8(16-9)11(7-10(13)14)5-1-2-6-15-11/h3-4H,1-2,5-7H2,(H,13,14)/t11-/m0/s1
InChIKeyPOCFUCWFMKVVBT-NSHDSACASA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid 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 2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid (CID 57159529) is 2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid is O=C(O)C[C@]1(c2ccc(Br)s2)CCCCS1.
What is the InChIKey of 2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid?
The InChIKey is POCFUCWFMKVVBT-NSHDSACASA-N. The full InChI is InChI=1S/C11H13BrO2S2/c12-9-4-3-8(16-9)11(7-10(13)14)5-1-2-6-15-11/h3-4H,1-2,5-7H2,(H,13,14)/t11-/m0/s1.
What are the key properties of 2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid?
2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid has a molecular weight of 321.26 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(5-bromothiophen-2-yl)thian-2-yl]acetic acid is sourced from PubChem (CID 57159529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).