1-chloro-1-phenylsulfanyloctan-2-one

C14H19ClOS — CID 13093421

IUPAC1-chloro-1-phenylsulfanyloctan-2-one
SMILESCCCCCCC(=O)C(Cl)Sc1ccccc1
InChIInChI=1S/C14H19ClOS/c1-2-3-4-8-11-13(16)14(15)17-12-9-6-5-7-10-12/h5-7,9-10,14H,2-4,8,11H2,1H3
InChIKeyBCYJYBXPIOCWMW-UHFFFAOYSA-N
MW270.82 g/mol
LogP4.88
Rot. Bonds8

About 1-chloro-1-phenylsulfanyloctan-2-one

1-chloro-1-phenylsulfanyloctan-2-one (PubChem CID 13093421) has the molecular formula C14H19ClOS and a molecular weight of 270.82 g/mol. Its IUPAC name is 1-chloro-1-phenylsulfanyloctan-2-one.

Molecular Properties

Compound Name1-chloro-1-phenylsulfanyloctan-2-one
PubChem CID13093421
Molecular FormulaC14H19ClOS
Molecular Weight270.82 g/mol
Exact Mass270.08
IUPAC Name1-chloro-1-phenylsulfanyloctan-2-one
SMILESCCCCCCC(=O)C(Cl)Sc1ccccc1
InChIInChI=1S/C14H19ClOS/c1-2-3-4-8-11-13(16)14(15)17-12-9-6-5-7-10-12/h5-7,9-10,14H,2-4,8,11H2,1H3
InChIKeyBCYJYBXPIOCWMW-UHFFFAOYSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.82
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-1-phenylsulfanyloctan-2-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

2-(Phenylthio)cyclododecanone
CID 317517
2-Propanone, 1-chloro-1-(phenylthio)-
CID 539901
6-(Phenylthio)-2-hexanone
CID 10465662
3-(Phenylthio)hexane-2-one
CID 11117277
1-(Phenylthio)-2-octanone
CID 12499771
1-Phenylsulfanyldecan-2-one
CID 14224249
2-(Benzenesulfonyl)-2-chlorocyclooctan-1-one
CID 15647902
S-Phenyl octanethioate
CID 12338670
1-Chloro-4-(4-fluorophenyl)sulfanylbutan-2-one
CID 168908217
2-Propanone, 1-phenylthio-3-chloro-
CID 542533
2-Propanone, 1-phenylthio-1-methyl-3-chloro-
CID 586281
2-(Phenylsulfanyl)cyclopentadecan-1-one
CID 13546882

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-phenylsulfanyloctan-2-one?
The IUPAC name of 1-chloro-1-phenylsulfanyloctan-2-one (CID 13093421) is 1-chloro-1-phenylsulfanyloctan-2-one.
What is the SMILES notation for 1-chloro-1-phenylsulfanyloctan-2-one?
The canonical SMILES for 1-chloro-1-phenylsulfanyloctan-2-one is CCCCCCC(=O)C(Cl)Sc1ccccc1.
What is the InChIKey of 1-chloro-1-phenylsulfanyloctan-2-one?
The InChIKey is BCYJYBXPIOCWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClOS/c1-2-3-4-8-11-13(16)14(15)17-12-9-6-5-7-10-12/h5-7,9-10,14H,2-4,8,11H2,1H3.
What are the key properties of 1-chloro-1-phenylsulfanyloctan-2-one?
1-chloro-1-phenylsulfanyloctan-2-one has a molecular weight of 270.82 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-phenylsulfanyloctan-2-one is sourced from PubChem (CID 13093421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).