1-(3-butylsulfanylphenyl)ethanone

C12H16OS — CID 64663308

IUPAC1-(3-butylsulfanylphenyl)ethanone
SMILESCCCCSc1cccc(C(C)=O)c1
InChIInChI=1S/C12H16OS/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h5-7,9H,3-4,8H2,1-2H3
InChIKeyRVZLBQLFNDFBRL-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.78
Rot. Bonds5

About 1-(3-butylsulfanylphenyl)ethanone

1-(3-butylsulfanylphenyl)ethanone (PubChem CID 64663308) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-(3-butylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-butylsulfanylphenyl)ethanone
PubChem CID64663308
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name1-(3-butylsulfanylphenyl)ethanone
SMILESCCCCSc1cccc(C(C)=O)c1
InChIInChI=1S/C12H16OS/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h5-7,9H,3-4,8H2,1-2H3
InChIKeyRVZLBQLFNDFBRL-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648
4-(3-acetylphenyl)sulfanylbutanenitrile
CID 64661502
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 64662700
1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
CID 107264409
2-(3-acetylphenyl)sulfanyl-N-methylacetamide
CID 64660516
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone
CID 64661289
1-(3-but-2-ynylsulfanylphenyl)ethanone
CID 64661103
3-(3-ethoxypropylsulfanyl)benzoic acid
CID 65176664
3-(3-ethylsulfonylpropylsulfanyl)benzoic acid
CID 65094320
(3-butylsulfanylphenyl)boronic acid
CID 53338925

Frequently Asked Questions

What is the IUPAC name of 1-(3-butylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-butylsulfanylphenyl)ethanone (CID 64663308) is 1-(3-butylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-butylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-butylsulfanylphenyl)ethanone is CCCCSc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-butylsulfanylphenyl)ethanone?
The InChIKey is RVZLBQLFNDFBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 1-(3-butylsulfanylphenyl)ethanone?
1-(3-butylsulfanylphenyl)ethanone has a molecular weight of 208.33 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylsulfanylphenyl)ethanone is sourced from PubChem (CID 64663308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).