5-methyl-3-sulfanylhexan-2-one

C7H14OS — CID 140544775

IUPAC5-methyl-3-sulfanylhexan-2-one
SMILESCC(=O)C(S)CC(C)C
InChIInChI=1S/C7H14OS/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3
InChIKeyZRSJBRLWARLYGS-UHFFFAOYSA-N
MW146.25 g/mol
LogP1.92
Rot. Bonds3

About 5-methyl-3-sulfanylhexan-2-one

5-methyl-3-sulfanylhexan-2-one (PubChem CID 140544775) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 5-methyl-3-sulfanylhexan-2-one.

Molecular Properties

Compound Name5-methyl-3-sulfanylhexan-2-one
PubChem CID140544775
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name5-methyl-3-sulfanylhexan-2-one
SMILESCC(=O)C(S)CC(C)C
InChIInChI=1S/C7H14OS/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3
InChIKeyZRSJBRLWARLYGS-UHFFFAOYSA-N
XLogP1.92
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

5-Mercapto-5-methyl-3-hexanone
CID 11332546
4-Mercapto-4-methyl-2-hexanone
CID 11263567
4-Methyl-3-sulfanylpentan-2-one
CID 19802217
5-Methyl 4-mercaptohexan-2-one
CID 6430710
6-Mercapto-2-hexanone
CID 45085405
3-Methyl-6-sulfanylhexan-2-one
CID 88884803
4-Mercaptomethyl pentan-2-one
CID 91407597
2-Mercapto-5-methyl-4-heptanone
CID 86723329
(3-Methyl-5-oxohexan-2-yl) thiohypofluorite
CID 174306320
4-Mercapto-3-methyl-pentan-2-one
CID 527436
5-Sulfanylhexan-2-one
CID 529948
3-Sulfanylhexan-2-one
CID 22764068

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-sulfanylhexan-2-one?
The IUPAC name of 5-methyl-3-sulfanylhexan-2-one (CID 140544775) is 5-methyl-3-sulfanylhexan-2-one.
What is the SMILES notation for 5-methyl-3-sulfanylhexan-2-one?
The canonical SMILES for 5-methyl-3-sulfanylhexan-2-one is CC(=O)C(S)CC(C)C.
What is the InChIKey of 5-methyl-3-sulfanylhexan-2-one?
The InChIKey is ZRSJBRLWARLYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3.
What are the key properties of 5-methyl-3-sulfanylhexan-2-one?
5-methyl-3-sulfanylhexan-2-one has a molecular weight of 146.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-sulfanylhexan-2-one is sourced from PubChem (CID 140544775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).