3-methyl-6-sulfanylhexan-2-one

C7H14OS — CID 88884803

IUPAC3-methyl-6-sulfanylhexan-2-one
SMILESCC(=O)C(C)CCCS
InChIInChI=1S/C7H14OS/c1-6(7(2)8)4-3-5-9/h6,9H,3-5H2,1-2H3
InChIKeyMMYGPTQAPYJFRP-UHFFFAOYSA-N
MW146.25 g/mol
LogP1.92
Rot. Bonds4

About 3-methyl-6-sulfanylhexan-2-one

3-methyl-6-sulfanylhexan-2-one (PubChem CID 88884803) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 3-methyl-6-sulfanylhexan-2-one.

Molecular Properties

Compound Name3-methyl-6-sulfanylhexan-2-one
PubChem CID88884803
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name3-methyl-6-sulfanylhexan-2-one
SMILESCC(=O)C(C)CCCS
InChIInChI=1S/C7H14OS/c1-6(7(2)8)4-3-5-9/h6,9H,3-5H2,1-2H3
InChIKeyMMYGPTQAPYJFRP-UHFFFAOYSA-N
XLogP1.92
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 51.92
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-methyl-6-sulfanylhexan-2-one?
The IUPAC name of 3-methyl-6-sulfanylhexan-2-one (CID 88884803) is 3-methyl-6-sulfanylhexan-2-one.
What is the SMILES notation for 3-methyl-6-sulfanylhexan-2-one?
The canonical SMILES for 3-methyl-6-sulfanylhexan-2-one is CC(=O)C(C)CCCS.
What is the InChIKey of 3-methyl-6-sulfanylhexan-2-one?
The InChIKey is MMYGPTQAPYJFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-6(7(2)8)4-3-5-9/h6,9H,3-5H2,1-2H3.
What are the key properties of 3-methyl-6-sulfanylhexan-2-one?
3-methyl-6-sulfanylhexan-2-one has a molecular weight of 146.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-sulfanylhexan-2-one is sourced from PubChem (CID 88884803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).