4-butylsulfanylbutan-2-one

C8H16OS — CID 11636851

IUPAC4-butylsulfanylbutan-2-one
SMILESCCCCSCCC(C)=O
InChIInChI=1S/C8H16OS/c1-3-4-6-10-7-5-8(2)9/h3-7H2,1-2H3
InChIKeyFCDBBEIGXJZUMU-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.50
Rot. Bonds6

About 4-butylsulfanylbutan-2-one

4-butylsulfanylbutan-2-one (PubChem CID 11636851) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 4-butylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-butylsulfanylbutan-2-one
PubChem CID11636851
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name4-butylsulfanylbutan-2-one
SMILESCCCCSCCC(C)=O
InChIInChI=1S/C8H16OS/c1-3-4-6-10-7-5-8(2)9/h3-7H2,1-2H3
InChIKeyFCDBBEIGXJZUMU-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.50
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

3-(Methylthio)-2-butanone
CID 103788
S-Ethyl propanethioate
CID 75513
1-(Methylthio)-3-pentanone
CID 522224
4-(Methylthio)-2-butanone
CID 61922
1-(Methylthio)-2-butanone
CID 61656
4,4'-Thiobis-2-butanone
CID 61989
1-Methylthio-2-propanone
CID 6430713
S-Propyl propanethioate
CID 75514
1-(Ethylthio)acetone
CID 88750
4-(Ethylsulfanyl)butan-2-one
CID 537509
1-Hexylsulfanylpropan-2-one
CID 11829943
Propanethioic acid, S-butyl ester
CID 520114

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanylbutan-2-one?
The IUPAC name of 4-butylsulfanylbutan-2-one (CID 11636851) is 4-butylsulfanylbutan-2-one.
What is the SMILES notation for 4-butylsulfanylbutan-2-one?
The canonical SMILES for 4-butylsulfanylbutan-2-one is CCCCSCCC(C)=O.
What is the InChIKey of 4-butylsulfanylbutan-2-one?
The InChIKey is FCDBBEIGXJZUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-3-4-6-10-7-5-8(2)9/h3-7H2,1-2H3.
What are the key properties of 4-butylsulfanylbutan-2-one?
4-butylsulfanylbutan-2-one has a molecular weight of 160.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanylbutan-2-one is sourced from PubChem (CID 11636851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).