4-(2-methylsulfanylethylsulfanyl)butan-2-one

C7H14OS2 — CID 130647594

IUPAC4-(2-methylsulfanylethylsulfanyl)butan-2-one
SMILESCSCCSCCC(C)=O
InChIInChI=1S/C7H14OS2/c1-7(8)3-4-10-6-5-9-2/h3-6H2,1-2H3
InChIKeyXQCIPKKEUANTHU-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.06
Rot. Bonds6

About 4-(2-methylsulfanylethylsulfanyl)butan-2-one

4-(2-methylsulfanylethylsulfanyl)butan-2-one (PubChem CID 130647594) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 4-(2-methylsulfanylethylsulfanyl)butan-2-one.

Molecular Properties

Compound Name4-(2-methylsulfanylethylsulfanyl)butan-2-one
PubChem CID130647594
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name4-(2-methylsulfanylethylsulfanyl)butan-2-one
SMILESCSCCSCCC(C)=O
InChIInChI=1S/C7H14OS2/c1-7(8)3-4-10-6-5-9-2/h3-6H2,1-2H3
InChIKeyXQCIPKKEUANTHU-UHFFFAOYSA-N
XLogP2.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;4-methylsulfanylbutan-2-one
CID 175274491
4-(3-hydroxybut-3-enylsulfanyl)butan-2-one
CID 138535754
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
2-(2-methylsulfanylethylsulfanyl)ethanol
CID 15150064
1-methylsulfanyldodecane;undecan-2-one
CID 159667099
hexane-2,5-dione
CID 8035
10-propylsulfanyldecan-2-one
CID 158917708
2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide
CID 165044395
3-(2-oxopropylsulfanyl)propanoic acid
CID 12024482
1-(3-oxopentylsulfanyl)pentan-3-one
CID 15238666
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
6-(3-methoxypropylsulfanyl)hexan-2-one
CID 63855950

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethylsulfanyl)butan-2-one?
The IUPAC name of 4-(2-methylsulfanylethylsulfanyl)butan-2-one (CID 130647594) is 4-(2-methylsulfanylethylsulfanyl)butan-2-one.
What is the SMILES notation for 4-(2-methylsulfanylethylsulfanyl)butan-2-one?
The canonical SMILES for 4-(2-methylsulfanylethylsulfanyl)butan-2-one is CSCCSCCC(C)=O.
What is the InChIKey of 4-(2-methylsulfanylethylsulfanyl)butan-2-one?
The InChIKey is XQCIPKKEUANTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-7(8)3-4-10-6-5-9-2/h3-6H2,1-2H3.
What are the key properties of 4-(2-methylsulfanylethylsulfanyl)butan-2-one?
4-(2-methylsulfanylethylsulfanyl)butan-2-one has a molecular weight of 178.32 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethylsulfanyl)butan-2-one is sourced from PubChem (CID 130647594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).