1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one

C6H7ClN2OS — CID 19831254

IUPAC1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one
SMILESO=C(CCl)CSc1ncc[nH]1
InChIInChI=1S/C6H7ClN2OS/c7-3-5(10)4-11-6-8-1-2-9-6/h1-2H,3-4H2,(H,8,9)
InChIKeyQQDANGOWVBBPOM-UHFFFAOYSA-N
MW190.66 g/mol
LogP1.31
Rot. Bonds4

About 1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one

1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one (PubChem CID 19831254) has the molecular formula C6H7ClN2OS and a molecular weight of 190.66 g/mol. Its IUPAC name is 1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one
PubChem CID19831254
Molecular FormulaC6H7ClN2OS
Molecular Weight190.66 g/mol
Exact Mass190.00
IUPAC Name1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one
SMILESO=C(CCl)CSc1ncc[nH]1
InChIInChI=1S/C6H7ClN2OS/c7-3-5(10)4-11-6-8-1-2-9-6/h1-2H,3-4H2,(H,8,9)
InChIKeyQQDANGOWVBBPOM-UHFFFAOYSA-N
XLogP1.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.66
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole
CID 119083852
Imidazol-2-ylthiomethyl ketone
CID 18938658
(2-Imidazolylthio)acetamide
CID 21441477
2-Formylmethyl-thioimidazole
CID 57033997
2,3-Dichloropropylthioimidazole
CID 129778166
2-(2-Oxopropylsulfanyl)imidazolium triiodide
CID 138858007
2-Propanone, 1,1,1-trifluoro-3-(1H-imidazol-2-ylthio)-
CID 182838
1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-ol
CID 9990169
2-(3-Aminopropylthio)imidazole
CID 12923401
1-Chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride
CID 15165870
1-Chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one
CID 15165871
1-(1H-imidazol-2-ylsulfanyl)-2-methylpropan-2-ol
CID 18917200

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one?
The IUPAC name of 1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one (CID 19831254) is 1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one?
The canonical SMILES for 1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one is O=C(CCl)CSc1ncc[nH]1.
What is the InChIKey of 1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one?
The InChIKey is QQDANGOWVBBPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2OS/c7-3-5(10)4-11-6-8-1-2-9-6/h1-2H,3-4H2,(H,8,9).
What are the key properties of 1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one?
1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one has a molecular weight of 190.66 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one is sourced from PubChem (CID 19831254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).