1-butylsulfanylpentan-3-one

C9H18OS — CID 101428448

IUPAC1-butylsulfanylpentan-3-one
SMILESCCCCSCCC(=O)CC
InChIInChI=1S/C9H18OS/c1-3-5-7-11-8-6-9(10)4-2/h3-8H2,1-2H3
InChIKeySYOMNERMQZCLKJ-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.89
Rot. Bonds7

About 1-butylsulfanylpentan-3-one

1-butylsulfanylpentan-3-one (PubChem CID 101428448) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 1-butylsulfanylpentan-3-one.

Molecular Properties

Compound Name1-butylsulfanylpentan-3-one
PubChem CID101428448
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name1-butylsulfanylpentan-3-one
SMILESCCCCSCCC(=O)CC
InChIInChI=1S/C9H18OS/c1-3-5-7-11-8-6-9(10)4-2/h3-8H2,1-2H3
InChIKeySYOMNERMQZCLKJ-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanylpentan-3-one?
The IUPAC name of 1-butylsulfanylpentan-3-one (CID 101428448) is 1-butylsulfanylpentan-3-one.
What is the SMILES notation for 1-butylsulfanylpentan-3-one?
The canonical SMILES for 1-butylsulfanylpentan-3-one is CCCCSCCC(=O)CC.
What is the InChIKey of 1-butylsulfanylpentan-3-one?
The InChIKey is SYOMNERMQZCLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-5-7-11-8-6-9(10)4-2/h3-8H2,1-2H3.
What are the key properties of 1-butylsulfanylpentan-3-one?
1-butylsulfanylpentan-3-one has a molecular weight of 174.31 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanylpentan-3-one is sourced from PubChem (CID 101428448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).