3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid

C7H8ClNO2S2 — CID 83152162

IUPAC3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1nc(Cl)cs1
InChIInChI=1S/C7H8ClNO2S2/c1-4(2-6(10)11)13-7-9-5(8)3-12-7/h3-4H,2H2,1H3,(H,10,11)
InChIKeyBDVDXRUJQUBYEK-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.75
Rot. Bonds4

About 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid

3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid (PubChem CID 83152162) has the molecular formula C7H8ClNO2S2 and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid
PubChem CID83152162
Molecular FormulaC7H8ClNO2S2
Molecular Weight237.73 g/mol
Exact Mass236.97
IUPAC Name3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1nc(Cl)cs1
InChIInChI=1S/C7H8ClNO2S2/c1-4(2-6(10)11)13-7-9-5(8)3-12-7/h3-4H,2H2,1H3,(H,10,11)
InChIKeyBDVDXRUJQUBYEK-UHFFFAOYSA-N
XLogP2.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid (CID 83152162) is 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid is CC(CC(=O)O)Sc1nc(Cl)cs1.
What is the InChIKey of 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is BDVDXRUJQUBYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2S2/c1-4(2-6(10)11)13-7-9-5(8)3-12-7/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 237.73 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 83152162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).