1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one

C9H13NOS2 — CID 79824557

IUPAC1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCCCSCC(=O)Cc1nccs1
InChIInChI=1S/C9H13NOS2/c1-2-4-12-7-8(11)6-9-10-3-5-13-9/h3,5H,2,4,6-7H2,1H3
InChIKeyKIIHZEWJXWDGEQ-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.40
Rot. Bonds6

About 1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one

1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one (PubChem CID 79824557) has the molecular formula C9H13NOS2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one
PubChem CID79824557
Molecular FormulaC9H13NOS2
Molecular Weight215.34 g/mol
Exact Mass215.04
IUPAC Name1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCCCSCC(=O)Cc1nccs1
InChIInChI=1S/C9H13NOS2/c1-2-4-12-7-8(11)6-9-10-3-5-13-9/h3,5H,2,4,6-7H2,1H3
InChIKeyKIIHZEWJXWDGEQ-UHFFFAOYSA-N
XLogP2.40
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one?
The IUPAC name of 1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one (CID 79824557) is 1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one?
The canonical SMILES for 1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one is CCCSCC(=O)Cc1nccs1.
What is the InChIKey of 1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one?
The InChIKey is KIIHZEWJXWDGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS2/c1-2-4-12-7-8(11)6-9-10-3-5-13-9/h3,5H,2,4,6-7H2,1H3.
What are the key properties of 1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one?
1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one has a molecular weight of 215.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one is sourced from PubChem (CID 79824557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).