1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one

C7H9NOS2 — CID 28819029

IUPAC1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1ncc(C)s1
InChIInChI=1S/C7H9NOS2/c1-5(9)4-10-7-8-3-6(2)11-7/h3H,4H2,1-2H3
InChIKeyIZCNJXULUHHSAR-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.13
Rot. Bonds3

About 1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one

1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one (PubChem CID 28819029) has the molecular formula C7H9NOS2 and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
PubChem CID28819029
Molecular FormulaC7H9NOS2
Molecular Weight187.29 g/mol
Exact Mass187.01
IUPAC Name1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1ncc(C)s1
InChIInChI=1S/C7H9NOS2/c1-5(9)4-10-7-8-3-6(2)11-7/h3H,4H2,1-2H3
InChIKeyIZCNJXULUHHSAR-UHFFFAOYSA-N
XLogP2.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one (CID 28819029) is 1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one is CC(=O)CSc1ncc(C)s1.
What is the InChIKey of 1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one?
The InChIKey is IZCNJXULUHHSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS2/c1-5(9)4-10-7-8-3-6(2)11-7/h3H,4H2,1-2H3.
What are the key properties of 1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one?
1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one has a molecular weight of 187.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 28819029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).