4-ethylsulfanyl-1-phenylbutan-2-one

C12H16OS — CID 12530333

IUPAC4-ethylsulfanyl-1-phenylbutan-2-one
SMILESCCSCCC(=O)Cc1ccccc1
InChIInChI=1S/C12H16OS/c1-2-14-9-8-12(13)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyANLYTHNBGJDQMR-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.94
Rot. Bonds6

About 4-ethylsulfanyl-1-phenylbutan-2-one

4-ethylsulfanyl-1-phenylbutan-2-one (PubChem CID 12530333) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 4-ethylsulfanyl-1-phenylbutan-2-one.

Molecular Properties

Compound Name4-ethylsulfanyl-1-phenylbutan-2-one
PubChem CID12530333
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name4-ethylsulfanyl-1-phenylbutan-2-one
SMILESCCSCCC(=O)Cc1ccccc1
InChIInChI=1S/C12H16OS/c1-2-14-9-8-12(13)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyANLYTHNBGJDQMR-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethylsulfanyl-1-phenylbutan-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

4-octylsulfanyl-1-phenylbutan-2-one
CID 67775620
1,3-diphenyl(213C)propan-2-one
CID 100945080
1-phenylhexane-2,5-dione
CID 10035428
1-phenylheptadecan-2-one
CID 12920609
1-phenyl-4-phenylmethoxybutan-2-one
CID 134894703
1-phenyldecane-2,9-dione
CID 146832793
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
1-ethylsulfonyl-3-phenylpropan-2-one
CID 64642935
8-oxo-9-phenylnonanoic acid
CID 58119944
1-[4-(ethoxymethyl)phenyl]-3-phenylpropan-2-one
CID 139394409
5-amino-5-methyl-1-phenylhexan-2-one
CID 116571213
1-ethylsulfanyl-3-(4-fluorophenyl)propan-2-one
CID 43802012

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-1-phenylbutan-2-one?
The IUPAC name of 4-ethylsulfanyl-1-phenylbutan-2-one (CID 12530333) is 4-ethylsulfanyl-1-phenylbutan-2-one.
What is the SMILES notation for 4-ethylsulfanyl-1-phenylbutan-2-one?
The canonical SMILES for 4-ethylsulfanyl-1-phenylbutan-2-one is CCSCCC(=O)Cc1ccccc1.
What is the InChIKey of 4-ethylsulfanyl-1-phenylbutan-2-one?
The InChIKey is ANLYTHNBGJDQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-2-14-9-8-12(13)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of 4-ethylsulfanyl-1-phenylbutan-2-one?
4-ethylsulfanyl-1-phenylbutan-2-one has a molecular weight of 208.33 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1-phenylbutan-2-one is sourced from PubChem (CID 12530333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).