(3S)-3-thiophen-2-ylsulfanylbutanoic acid

C8H10O2S2 — CID 10176593

IUPAC(3S)-3-thiophen-2-ylsulfanylbutanoic acid
SMILESC[C@@H](CC(=O)O)Sc1cccs1
InChIInChI=1S/C8H10O2S2/c1-6(5-7(9)10)12-8-3-2-4-11-8/h2-4,6H,5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeySIFFRIHCTBGQTC-LURJTMIESA-N
MW202.30 g/mol
LogP2.70
Rot. Bonds4

About (3S)-3-thiophen-2-ylsulfanylbutanoic acid

(3S)-3-thiophen-2-ylsulfanylbutanoic acid (PubChem CID 10176593) has the molecular formula C8H10O2S2 and a molecular weight of 202.30 g/mol. Its IUPAC name is (3S)-3-thiophen-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-thiophen-2-ylsulfanylbutanoic acid
PubChem CID10176593
Molecular FormulaC8H10O2S2
Molecular Weight202.30 g/mol
Exact Mass202.01
IUPAC Name(3S)-3-thiophen-2-ylsulfanylbutanoic acid
SMILESC[C@@H](CC(=O)O)Sc1cccs1
InChIInChI=1S/C8H10O2S2/c1-6(5-7(9)10)12-8-3-2-4-11-8/h2-4,6H,5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeySIFFRIHCTBGQTC-LURJTMIESA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-thiophen-2-ylsulfanylbutanoic acid?
The IUPAC name of (3S)-3-thiophen-2-ylsulfanylbutanoic acid (CID 10176593) is (3S)-3-thiophen-2-ylsulfanylbutanoic acid.
What is the SMILES notation for (3S)-3-thiophen-2-ylsulfanylbutanoic acid?
The canonical SMILES for (3S)-3-thiophen-2-ylsulfanylbutanoic acid is C[C@@H](CC(=O)O)Sc1cccs1.
What is the InChIKey of (3S)-3-thiophen-2-ylsulfanylbutanoic acid?
The InChIKey is SIFFRIHCTBGQTC-LURJTMIESA-N. The full InChI is InChI=1S/C8H10O2S2/c1-6(5-7(9)10)12-8-3-2-4-11-8/h2-4,6H,5H2,1H3,(H,9,10)/t6-/m0/s1.
What are the key properties of (3S)-3-thiophen-2-ylsulfanylbutanoic acid?
(3S)-3-thiophen-2-ylsulfanylbutanoic acid has a molecular weight of 202.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-thiophen-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 10176593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).