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

C11H20O2S2 — CID 14972721

IUPAC4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one
SMILESCC(=O)CCSCCCSCCC(C)=O
InChIInChI=1S/C11H20O2S2/c1-10(12)4-8-14-6-3-7-15-9-5-11(2)13/h3-9H2,1-2H3
InChIKeyMIRVZKYTDSKWGI-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.80
Rot. Bonds10

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

4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one (PubChem CID 14972721) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one.

Molecular Properties

Compound Name4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one
PubChem CID14972721
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Name4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one
SMILESCC(=O)CCSCCCSCCC(C)=O
InChIInChI=1S/C11H20O2S2/c1-10(12)4-8-14-6-3-7-15-9-5-11(2)13/h3-9H2,1-2H3
InChIKeyMIRVZKYTDSKWGI-UHFFFAOYSA-N
XLogP2.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.80
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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Related Compounds

4,4'-Thiobis-2-butanone
CID 61989
1,4-Butanedithiol diacetate
CID 242803
4-(Ethylsulfanyl)butan-2-one
CID 537509
S-[2,3-bis(acetylsulfanyl)propyl] ethanethioate
CID 474233
s-(2-Oxopropyl) ethanethioate
CID 262718
4-[(Propan-2-yl)sulfanyl]butan-2-one
CID 315917
3-Ethylsulfanylbutan-2-one
CID 10986267
1,1-Bis(butylthio)-2-propanone
CID 12021382
Bis(1-methyl-2-oxopropyl) sulfide
CID 6428924
S-Butyl 3-oxobutanethioate
CID 558949
4-[2-(3-Oxobutylsulfanyl)ethylsulfanyl]butan-2-one
CID 11230067
2-Butanone, 4-(butylthio)-
CID 11636851

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one?
The IUPAC name of 4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one (CID 14972721) is 4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one.
What is the SMILES notation for 4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one?
The canonical SMILES for 4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one is CC(=O)CCSCCCSCCC(C)=O.
What is the InChIKey of 4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one?
The InChIKey is MIRVZKYTDSKWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-10(12)4-8-14-6-3-7-15-9-5-11(2)13/h3-9H2,1-2H3.
What are the key properties of 4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one?
4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one has a molecular weight of 248.41 g/mol, XLogP of 2.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-oxobutylsulfanyl)propylsulfanyl]butan-2-one is sourced from PubChem (CID 14972721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).