6-sulfanylhexan-2-one

C6H12OS — CID 45085405

IUPAC6-sulfanylhexan-2-one
SMILESCC(=O)CCCCS
InChIInChI=1S/C6H12OS/c1-6(7)4-2-3-5-8/h8H,2-5H2,1H3
InChIKeyQGQSMYRKYYEGHB-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.68
Rot. Bonds4

About 6-sulfanylhexan-2-one

6-sulfanylhexan-2-one (PubChem CID 45085405) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 6-sulfanylhexan-2-one.

Molecular Properties

Compound Name6-sulfanylhexan-2-one
PubChem CID45085405
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name6-sulfanylhexan-2-one
SMILESCC(=O)CCCCS
InChIInChI=1S/C6H12OS/c1-6(7)4-2-3-5-8/h8H,2-5H2,1H3
InChIKeyQGQSMYRKYYEGHB-UHFFFAOYSA-N
XLogP1.68
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-sulfanylhexan-2-one?
The IUPAC name of 6-sulfanylhexan-2-one (CID 45085405) is 6-sulfanylhexan-2-one.
What is the SMILES notation for 6-sulfanylhexan-2-one?
The canonical SMILES for 6-sulfanylhexan-2-one is CC(=O)CCCCS.
What is the InChIKey of 6-sulfanylhexan-2-one?
The InChIKey is QGQSMYRKYYEGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-6(7)4-2-3-5-8/h8H,2-5H2,1H3.
What are the key properties of 6-sulfanylhexan-2-one?
6-sulfanylhexan-2-one has a molecular weight of 132.23 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylhexan-2-one is sourced from PubChem (CID 45085405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).