chlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one

C12H17ClOS — CID 19864092

IUPACchlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one
SMILESCC(=O)C(C)(C)CS.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C6H12OS/c7-6-4-2-1-3-5-6;1-5(7)6(2,3)4-8/h1-5H;8H,4H2,1-3H3
InChIKeyHMBIQHQBRCSWQM-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.87
Rot. Bonds2

About chlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one

chlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one (PubChem CID 19864092) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is chlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one.

Molecular Properties

Compound Namechlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one
PubChem CID19864092
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Namechlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one
SMILESCC(=O)C(C)(C)CS.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C6H12OS/c7-6-4-2-1-3-5-6;1-5(7)6(2,3)4-8/h1-5H;8H,4H2,1-3H3
InChIKeyHMBIQHQBRCSWQM-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane-2,3-dione;chlorobenzene
CID 157270090
chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one
CID 19864090
chlorobenzene;methanol
CID 20549646
chlorobenzene;2-(sulfanylmethyl)butanoic acid
CID 175366985
acetic acid;chlorobenzene;thiophene
CID 174583245
acetic acid;chlorobenzene;dimethyl butanedioate
CID 174884752
benzene;chlorobenzene
CID 159657667
3,3-dimethylpentan-2-one;triphenylphosphane
CID 90841990
4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one
CID 66453591
bismuthane;chlorobenzene
CID 174535973
chlorobenzene;chromium
CID 139244081
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CID 20560159

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one?
The IUPAC name of chlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one (CID 19864092) is chlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one.
What is the SMILES notation for chlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one?
The canonical SMILES for chlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one is CC(=O)C(C)(C)CS.Clc1ccccc1.
What is the InChIKey of chlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one?
The InChIKey is HMBIQHQBRCSWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl.C6H12OS/c7-6-4-2-1-3-5-6;1-5(7)6(2,3)4-8/h1-5H;8H,4H2,1-3H3.
What are the key properties of chlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one?
chlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one has a molecular weight of 244.79 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;3,3-dimethyl-4-sulfanylbutan-2-one is sourced from PubChem (CID 19864092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).