1-(3-methylbutylsulfanyl)pentan-2-one

C10H20OS — CID 107752833

IUPAC1-(3-methylbutylsulfanyl)pentan-2-one
SMILESCCCC(=O)CSCCC(C)C
InChIInChI=1S/C10H20OS/c1-4-5-10(11)8-12-7-6-9(2)3/h9H,4-8H2,1-3H3
InChIKeyWVIHFLZIHFPJFC-UHFFFAOYSA-N
MW188.34 g/mol
LogP3.13
Rot. Bonds7

About 1-(3-methylbutylsulfanyl)pentan-2-one

1-(3-methylbutylsulfanyl)pentan-2-one (PubChem CID 107752833) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 1-(3-methylbutylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name1-(3-methylbutylsulfanyl)pentan-2-one
PubChem CID107752833
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name1-(3-methylbutylsulfanyl)pentan-2-one
SMILESCCCC(=O)CSCCC(C)C
InChIInChI=1S/C10H20OS/c1-4-5-10(11)8-12-7-6-9(2)3/h9H,4-8H2,1-3H3
InChIKeyWVIHFLZIHFPJFC-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 53.13
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-methoxy-3-(3-methylbutylsulfanyl)propan-2-one
CID 107752859
1-(2-methylsulfonylethylsulfanyl)pentan-2-one
CID 63660108
3-methyl-1-(3-methylbutylsulfanyl)butane
CID 10990
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 115731057
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride
CID 175074984
1-[bis(3-methylbutyl)amino]pentan-2-one
CID 107870488
N-(1-aminohexan-2-yl)-2-(3-methylbutylsulfanyl)acetamide;hydrochloride
CID 119667683
1-[methyl(3-methylbutyl)amino]pentan-2-one
CID 62041599
2-(3-methylbutylsulfanyl)-N-piperidin-4-ylacetamide
CID 119389143
N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide
CID 119571110
butanoic acid;2-methylpentane
CID 87252946

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutylsulfanyl)pentan-2-one?
The IUPAC name of 1-(3-methylbutylsulfanyl)pentan-2-one (CID 107752833) is 1-(3-methylbutylsulfanyl)pentan-2-one.
What is the SMILES notation for 1-(3-methylbutylsulfanyl)pentan-2-one?
The canonical SMILES for 1-(3-methylbutylsulfanyl)pentan-2-one is CCCC(=O)CSCCC(C)C.
What is the InChIKey of 1-(3-methylbutylsulfanyl)pentan-2-one?
The InChIKey is WVIHFLZIHFPJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-4-5-10(11)8-12-7-6-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 1-(3-methylbutylsulfanyl)pentan-2-one?
1-(3-methylbutylsulfanyl)pentan-2-one has a molecular weight of 188.34 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutylsulfanyl)pentan-2-one is sourced from PubChem (CID 107752833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).