3-sulfanylhexan-2-one

C6H12OS — CID 22764068

IUPAC3-sulfanylhexan-2-one
SMILESCCCC(S)C(C)=O
InChIInChI=1S/C6H12OS/c1-3-4-6(8)5(2)7/h6,8H,3-4H2,1-2H3
InChIKeyYTISVSDAQITBDE-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.67
Rot. Bonds3

About 3-sulfanylhexan-2-one

3-sulfanylhexan-2-one (PubChem CID 22764068) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 3-sulfanylhexan-2-one.

Molecular Properties

Compound Name3-sulfanylhexan-2-one
PubChem CID22764068
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name3-sulfanylhexan-2-one
SMILESCCCC(S)C(C)=O
InChIInChI=1S/C6H12OS/c1-3-4-6(8)5(2)7/h6,8H,3-4H2,1-2H3
InChIKeyYTISVSDAQITBDE-UHFFFAOYSA-N
XLogP1.67
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylhexan-2-one?
The IUPAC name of 3-sulfanylhexan-2-one (CID 22764068) is 3-sulfanylhexan-2-one.
What is the SMILES notation for 3-sulfanylhexan-2-one?
The canonical SMILES for 3-sulfanylhexan-2-one is CCCC(S)C(C)=O.
What is the InChIKey of 3-sulfanylhexan-2-one?
The InChIKey is YTISVSDAQITBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-3-4-6(8)5(2)7/h6,8H,3-4H2,1-2H3.
What are the key properties of 3-sulfanylhexan-2-one?
3-sulfanylhexan-2-one has a molecular weight of 132.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylhexan-2-one is sourced from PubChem (CID 22764068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).