1,1-bis(methylsulfanyl)pentan-2-one

C7H14OS2 — CID 10797427

IUPAC1,1-bis(methylsulfanyl)pentan-2-one
SMILESCCCC(=O)C(SC)SC
InChIInChI=1S/C7H14OS2/c1-4-5-6(8)7(9-2)10-3/h7H,4-5H2,1-3H3
InChIKeyPNVKLBCTYFMYHT-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.41
Rot. Bonds5

About 1,1-bis(methylsulfanyl)pentan-2-one

1,1-bis(methylsulfanyl)pentan-2-one (PubChem CID 10797427) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1,1-bis(methylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name1,1-bis(methylsulfanyl)pentan-2-one
PubChem CID10797427
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name1,1-bis(methylsulfanyl)pentan-2-one
SMILESCCCC(=O)C(SC)SC
InChIInChI=1S/C7H14OS2/c1-4-5-6(8)7(9-2)10-3/h7H,4-5H2,1-3H3
InChIKeyPNVKLBCTYFMYHT-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(Methylthio)-2-butanone
CID 103788
4-(Methylthio)-2-pentanone
CID 6428938
1-(Methylthio)-3-pentanone
CID 522224
4-(Methylthio)-2-butanone
CID 61922
1-(Methylthio)-2-butanone
CID 61656
5-(Methylsulfanyl)pentan-2-one
CID 15733859
3-(Methylthio)penta-2,4-dione
CID 539759
2-Propanone, 1,3-bis(methylthio)-
CID 181628
1,1-Bis(ethylsulfanyl)propan-2-one
CID 5140861
4,4-Bis(methylsulfanyl)butan-2-one
CID 12529762
1-Ethylsulfanylpentan-3-one
CID 12530330
3-Ethylsulfanylpentan-2-one
CID 15473444

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(methylsulfanyl)pentan-2-one?
The IUPAC name of 1,1-bis(methylsulfanyl)pentan-2-one (CID 10797427) is 1,1-bis(methylsulfanyl)pentan-2-one.
What is the SMILES notation for 1,1-bis(methylsulfanyl)pentan-2-one?
The canonical SMILES for 1,1-bis(methylsulfanyl)pentan-2-one is CCCC(=O)C(SC)SC.
What is the InChIKey of 1,1-bis(methylsulfanyl)pentan-2-one?
The InChIKey is PNVKLBCTYFMYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-4-5-6(8)7(9-2)10-3/h7H,4-5H2,1-3H3.
What are the key properties of 1,1-bis(methylsulfanyl)pentan-2-one?
1,1-bis(methylsulfanyl)pentan-2-one has a molecular weight of 178.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(methylsulfanyl)pentan-2-one is sourced from PubChem (CID 10797427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).