1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone

C9H12ClNOS2 — CID 19835068

IUPAC1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone
SMILESCCCCSc1nc(Cl)c(C(C)=O)s1
InChIInChI=1S/C9H12ClNOS2/c1-3-4-5-13-9-11-8(10)7(14-9)6(2)12/h3-5H2,1-2H3
InChIKeyGXOAEHRVLNRJFA-UHFFFAOYSA-N
MW249.79 g/mol
LogP3.89
Rot. Bonds5

About 1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone

1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone (PubChem CID 19835068) has the molecular formula C9H12ClNOS2 and a molecular weight of 249.79 g/mol. Its IUPAC name is 1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone
PubChem CID19835068
Molecular FormulaC9H12ClNOS2
Molecular Weight249.79 g/mol
Exact Mass249.00
IUPAC Name1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone
SMILESCCCCSc1nc(Cl)c(C(C)=O)s1
InChIInChI=1S/C9H12ClNOS2/c1-3-4-5-13-9-11-8(10)7(14-9)6(2)12/h3-5H2,1-2H3
InChIKeyGXOAEHRVLNRJFA-UHFFFAOYSA-N
XLogP3.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.79
LogP ≤ 53.89
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-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone (CID 19835068) is 1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone is CCCCSc1nc(Cl)c(C(C)=O)s1.
What is the InChIKey of 1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone?
The InChIKey is GXOAEHRVLNRJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS2/c1-3-4-5-13-9-11-8(10)7(14-9)6(2)12/h3-5H2,1-2H3.
What are the key properties of 1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone?
1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone has a molecular weight of 249.79 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanyl-4-chloro-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 19835068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).