4-chloro-4-ethylsulfanylhexan-3-one

C8H15ClOS — CID 134924269

IUPAC4-chloro-4-ethylsulfanylhexan-3-one
SMILESCCSC(Cl)(CC)C(=O)CC
InChIInChI=1S/C8H15ClOS/c1-4-7(10)8(9,5-2)11-6-3/h4-6H2,1-3H3
InChIKeyAVTYSZMVZUQPJH-UHFFFAOYSA-N
MW194.73 g/mol
LogP3.06
Rot. Bonds5

About 4-chloro-4-ethylsulfanylhexan-3-one

4-chloro-4-ethylsulfanylhexan-3-one (PubChem CID 134924269) has the molecular formula C8H15ClOS and a molecular weight of 194.73 g/mol. Its IUPAC name is 4-chloro-4-ethylsulfanylhexan-3-one.

Molecular Properties

Compound Name4-chloro-4-ethylsulfanylhexan-3-one
PubChem CID134924269
Molecular FormulaC8H15ClOS
Molecular Weight194.73 g/mol
Exact Mass194.05
IUPAC Name4-chloro-4-ethylsulfanylhexan-3-one
SMILESCCSC(Cl)(CC)C(=O)CC
InChIInChI=1S/C8H15ClOS/c1-4-7(10)8(9,5-2)11-6-3/h4-6H2,1-3H3
InChIKeyAVTYSZMVZUQPJH-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.73
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-4-ethylsulfanylhexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-3-ethylsulfanylheptan-2-one
CID 11321749
methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate
CID 10899378
2-ethyl-2-propanoylpropanedioic acid
CID 175438827
1,1,1-tribromobutan-2-one
CID 5323804
acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
acetic acid;1,1,1-trichloropropane
CID 173429794
4-ethylsulfanyl-4-methyl-3-oxopentanoic acid
CID 88808767
(4R)-4-[ethyl(methyl)amino]-4-methylhexan-3-one
CID 163846175
5,5-dichlorooctan-4-one
CID 10987199
2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid
CID 141195084
2,2-difluoropentan-3-one
CID 23462566
1,1,1-trichloropentan-2-one
CID 87815684

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-ethylsulfanylhexan-3-one?
The IUPAC name of 4-chloro-4-ethylsulfanylhexan-3-one (CID 134924269) is 4-chloro-4-ethylsulfanylhexan-3-one.
What is the SMILES notation for 4-chloro-4-ethylsulfanylhexan-3-one?
The canonical SMILES for 4-chloro-4-ethylsulfanylhexan-3-one is CCSC(Cl)(CC)C(=O)CC.
What is the InChIKey of 4-chloro-4-ethylsulfanylhexan-3-one?
The InChIKey is AVTYSZMVZUQPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClOS/c1-4-7(10)8(9,5-2)11-6-3/h4-6H2,1-3H3.
What are the key properties of 4-chloro-4-ethylsulfanylhexan-3-one?
4-chloro-4-ethylsulfanylhexan-3-one has a molecular weight of 194.73 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-ethylsulfanylhexan-3-one is sourced from PubChem (CID 134924269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).