1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one

C6H6ClNOS2 — CID 58139217

IUPAC1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one
SMILESO=C(CS)Cc1ncc(Cl)s1
InChIInChI=1S/C6H6ClNOS2/c7-5-2-8-6(11-5)1-4(9)3-10/h2,10H,1,3H2
InChIKeyNZFXAGSBYJIEOD-UHFFFAOYSA-N
MW207.71 g/mol
LogP1.84
Rot. Bonds3

About 1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one

1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one (PubChem CID 58139217) has the molecular formula C6H6ClNOS2 and a molecular weight of 207.71 g/mol. Its IUPAC name is 1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one
PubChem CID58139217
Molecular FormulaC6H6ClNOS2
Molecular Weight207.71 g/mol
Exact Mass206.96
IUPAC Name1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one
SMILESO=C(CS)Cc1ncc(Cl)s1
InChIInChI=1S/C6H6ClNOS2/c7-5-2-8-6(11-5)1-4(9)3-10/h2,10H,1,3H2
InChIKeyNZFXAGSBYJIEOD-UHFFFAOYSA-N
XLogP1.84
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.71
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one?
The IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one (CID 58139217) is 1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one.
What is the SMILES notation for 1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one?
The canonical SMILES for 1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one is O=C(CS)Cc1ncc(Cl)s1.
What is the InChIKey of 1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one?
The InChIKey is NZFXAGSBYJIEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNOS2/c7-5-2-8-6(11-5)1-4(9)3-10/h2,10H,1,3H2.
What are the key properties of 1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one?
1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one has a molecular weight of 207.71 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-thiazol-2-yl)-3-sulfanylpropan-2-one is sourced from PubChem (CID 58139217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).