chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one

C15H19ClN2OS — CID 19864090

IUPACchlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one
SMILESCC(C)(CS)C(=O)Cn1ccnc1.Clc1ccccc1
InChIInChI=1S/C9H14N2OS.C6H5Cl/c1-9(2,6-13)8(12)5-11-4-3-10-7-11;7-6-4-2-1-3-5-6/h3-4,7,13H,5-6H2,1-2H3;1-5H
InChIKeyKSHPCHIKKDLVBW-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.75
Rot. Bonds4

About chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one

chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one (PubChem CID 19864090) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one.

Molecular Properties

Compound Namechlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one
PubChem CID19864090
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Namechlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one
SMILESCC(C)(CS)C(=O)Cn1ccnc1.Clc1ccccc1
InChIInChI=1S/C9H14N2OS.C6H5Cl/c1-9(2,6-13)8(12)5-11-4-3-10-7-11;7-6-4-2-1-3-5-6/h3-4,7,13H,5-6H2,1-2H3;1-5H
InChIKeyKSHPCHIKKDLVBW-UHFFFAOYSA-N
XLogP3.75
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 72842125

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one?
The IUPAC name of chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one (CID 19864090) is chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one.
What is the SMILES notation for chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one?
The canonical SMILES for chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one is CC(C)(CS)C(=O)Cn1ccnc1.Clc1ccccc1.
What is the InChIKey of chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one?
The InChIKey is KSHPCHIKKDLVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS.C6H5Cl/c1-9(2,6-13)8(12)5-11-4-3-10-7-11;7-6-4-2-1-3-5-6/h3-4,7,13H,5-6H2,1-2H3;1-5H.
What are the key properties of chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one?
chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one has a molecular weight of 310.85 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one is sourced from PubChem (CID 19864090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).