4-butylsulfanyl-4-methylpentan-2-one

C10H20OS — CID 3024239

IUPAC4-butylsulfanyl-4-methylpentan-2-one
SMILESCCCCSC(C)(C)CC(C)=O
InChIInChI=1S/C10H20OS/c1-5-6-7-12-10(3,4)8-9(2)11/h5-8H2,1-4H3
InChIKeyGPORBOQNCZHDBJ-UHFFFAOYSA-N
MW188.34 g/mol
LogP3.28
Rot. Bonds6

About 4-butylsulfanyl-4-methylpentan-2-one

4-butylsulfanyl-4-methylpentan-2-one (PubChem CID 3024239) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 4-butylsulfanyl-4-methylpentan-2-one.

Molecular Properties

Compound Name4-butylsulfanyl-4-methylpentan-2-one
PubChem CID3024239
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name4-butylsulfanyl-4-methylpentan-2-one
SMILESCCCCSC(C)(C)CC(C)=O
InChIInChI=1S/C10H20OS/c1-5-6-7-12-10(3,4)8-9(2)11/h5-8H2,1-4H3
InChIKeyGPORBOQNCZHDBJ-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 53.28
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 4-butylsulfanyl-4-methylpentan-2-one?
The IUPAC name of 4-butylsulfanyl-4-methylpentan-2-one (CID 3024239) is 4-butylsulfanyl-4-methylpentan-2-one.
What is the SMILES notation for 4-butylsulfanyl-4-methylpentan-2-one?
The canonical SMILES for 4-butylsulfanyl-4-methylpentan-2-one is CCCCSC(C)(C)CC(C)=O.
What is the InChIKey of 4-butylsulfanyl-4-methylpentan-2-one?
The InChIKey is GPORBOQNCZHDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-5-6-7-12-10(3,4)8-9(2)11/h5-8H2,1-4H3.
What are the key properties of 4-butylsulfanyl-4-methylpentan-2-one?
4-butylsulfanyl-4-methylpentan-2-one has a molecular weight of 188.34 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-4-methylpentan-2-one is sourced from PubChem (CID 3024239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).