5-methyl-5-sulfanylheptan-3-one

C8H16OS — CID 11412539

IUPAC5-methyl-5-sulfanylheptan-3-one
SMILESCCC(=O)CC(C)(S)CC
InChIInChI=1S/C8H16OS/c1-4-7(9)6-8(3,10)5-2/h10H,4-6H2,1-3H3
InChIKeyOABRBYYANRGNOA-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.45
Rot. Bonds4

About 5-methyl-5-sulfanylheptan-3-one

5-methyl-5-sulfanylheptan-3-one (PubChem CID 11412539) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 5-methyl-5-sulfanylheptan-3-one.

Molecular Properties

Compound Name5-methyl-5-sulfanylheptan-3-one
PubChem CID11412539
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name5-methyl-5-sulfanylheptan-3-one
SMILESCCC(=O)CC(C)(S)CC
InChIInChI=1S/C8H16OS/c1-4-7(9)6-8(3,10)5-2/h10H,4-6H2,1-3H3
InChIKeyOABRBYYANRGNOA-UHFFFAOYSA-N
XLogP2.45
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.45
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 5-methyl-5-sulfanylheptan-3-one?
The IUPAC name of 5-methyl-5-sulfanylheptan-3-one (CID 11412539) is 5-methyl-5-sulfanylheptan-3-one.
What is the SMILES notation for 5-methyl-5-sulfanylheptan-3-one?
The canonical SMILES for 5-methyl-5-sulfanylheptan-3-one is CCC(=O)CC(C)(S)CC.
What is the InChIKey of 5-methyl-5-sulfanylheptan-3-one?
The InChIKey is OABRBYYANRGNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-4-7(9)6-8(3,10)5-2/h10H,4-6H2,1-3H3.
What are the key properties of 5-methyl-5-sulfanylheptan-3-one?
5-methyl-5-sulfanylheptan-3-one has a molecular weight of 160.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-sulfanylheptan-3-one is sourced from PubChem (CID 11412539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).