4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one

C10H18O2S2 — CID 11230067

IUPAC4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one
SMILESCC(=O)CCSCCSCCC(C)=O
InChIInChI=1S/C10H18O2S2/c1-9(11)3-5-13-7-8-14-6-4-10(2)12/h3-8H2,1-2H3
InChIKeyRPDDBXLHSUZZCK-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.41
Rot. Bonds9

About 4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one

4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one (PubChem CID 11230067) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one.

Molecular Properties

Compound Name4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one
PubChem CID11230067
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one
SMILESCC(=O)CCSCCSCCC(C)=O
InChIInChI=1S/C10H18O2S2/c1-9(11)3-5-13-7-8-14-6-4-10(2)12/h3-8H2,1-2H3
InChIKeyRPDDBXLHSUZZCK-UHFFFAOYSA-N
XLogP2.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one?
The IUPAC name of 4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one (CID 11230067) is 4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one.
What is the SMILES notation for 4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one?
The canonical SMILES for 4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one is CC(=O)CCSCCSCCC(C)=O.
What is the InChIKey of 4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one?
The InChIKey is RPDDBXLHSUZZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-9(11)3-5-13-7-8-14-6-4-10(2)12/h3-8H2,1-2H3.
What are the key properties of 4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one?
4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one has a molecular weight of 234.39 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-oxobutylsulfanyl)ethylsulfanyl]butan-2-one is sourced from PubChem (CID 11230067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).