6-methyl-5-sulfanylheptan-2-one

C8H16OS — CID 130028305

IUPAC6-methyl-5-sulfanylheptan-2-one
SMILESCC(=O)CCC(S)C(C)C
InChIInChI=1S/C8H16OS/c1-6(2)8(10)5-4-7(3)9/h6,8,10H,4-5H2,1-3H3
InChIKeyYPAQZUVOQHGRTM-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.31
Rot. Bonds4

About 6-methyl-5-sulfanylheptan-2-one

6-methyl-5-sulfanylheptan-2-one (PubChem CID 130028305) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 6-methyl-5-sulfanylheptan-2-one.

Molecular Properties

Compound Name6-methyl-5-sulfanylheptan-2-one
PubChem CID130028305
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name6-methyl-5-sulfanylheptan-2-one
SMILESCC(=O)CCC(S)C(C)C
InChIInChI=1S/C8H16OS/c1-6(2)8(10)5-4-7(3)9/h6,8,10H,4-5H2,1-3H3
InChIKeyYPAQZUVOQHGRTM-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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-Methyl 4-mercaptohexan-2-one
CID 6430710
2-Methyl-7-thioheptanoic acid
CID 129690030
2-Mercapto-5-methyl-4-heptanone
CID 86723329
(3,7-Dimethyl-6-oxononyl) thiohypofluorite
CID 156481009
6-Methyl-3-sulfanylheptan-2-one
CID 140153876
6-Methyl-3-methylsulfanylheptan-2-one
CID 140159025
S-(6-methyl-2-oxoheptan-3-yl) propanethioate
CID 140159051
S-(6-methyl-2-oxoheptan-3-yl) ethanethioate
CID 140159056
5-Methyl-3-sulfanylhexan-2-one
CID 140544775
Thiodipivaloylmethane
CID 129692990
2-Heptanone, 6-methyl-5,6-bis-(methylthio)
CID 524108
2-Methyl-2-sulfanylheptan-4-one
CID 11480610

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-sulfanylheptan-2-one?
The IUPAC name of 6-methyl-5-sulfanylheptan-2-one (CID 130028305) is 6-methyl-5-sulfanylheptan-2-one.
What is the SMILES notation for 6-methyl-5-sulfanylheptan-2-one?
The canonical SMILES for 6-methyl-5-sulfanylheptan-2-one is CC(=O)CCC(S)C(C)C.
What is the InChIKey of 6-methyl-5-sulfanylheptan-2-one?
The InChIKey is YPAQZUVOQHGRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-6(2)8(10)5-4-7(3)9/h6,8,10H,4-5H2,1-3H3.
What are the key properties of 6-methyl-5-sulfanylheptan-2-one?
6-methyl-5-sulfanylheptan-2-one has a molecular weight of 160.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-sulfanylheptan-2-one is sourced from PubChem (CID 130028305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).