3-methyl-6-sulfanylheptan-2-one

C8H16OS — CID 15709712

IUPAC3-methyl-6-sulfanylheptan-2-one
SMILESCC(=O)C(C)CCC(C)S
InChIInChI=1S/C8H16OS/c1-6(8(3)9)4-5-7(2)10/h6-7,10H,4-5H2,1-3H3
InChIKeyXCGKNBLYGJZOAS-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.31
Rot. Bonds4

About 3-methyl-6-sulfanylheptan-2-one

3-methyl-6-sulfanylheptan-2-one (PubChem CID 15709712) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 3-methyl-6-sulfanylheptan-2-one.

Molecular Properties

Compound Name3-methyl-6-sulfanylheptan-2-one
PubChem CID15709712
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name3-methyl-6-sulfanylheptan-2-one
SMILESCC(=O)C(C)CCC(C)S
InChIInChI=1S/C8H16OS/c1-6(8(3)9)4-5-7(2)10/h6-7,10H,4-5H2,1-3H3
InChIKeyXCGKNBLYGJZOAS-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-ethylhexanethioic S-acid
CID 14740452
Propylthiohexanoic acid
CID 18377890
4-methylheptanethioic S-acid
CID 57237806
Acetylthiohexanoic acid
CID 87705784
3-Methyl-6-sulfanylhexan-2-one
CID 88884803
2-Mercapto-5-methyl-4-heptanone
CID 86723329
(3,7-Dimethyl-6-oxononyl) thiohypofluorite
CID 156481009
6-Methyl-3-sulfanylheptan-2-one
CID 140153876
4-Methyl-3-sulfanylhexan-2-one
CID 140153882
6-Methyl-3-methylsulfanylheptan-2-one
CID 140159025
5-Methyl-3-sulfanylhexan-2-one
CID 140544775

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-sulfanylheptan-2-one?
The IUPAC name of 3-methyl-6-sulfanylheptan-2-one (CID 15709712) is 3-methyl-6-sulfanylheptan-2-one.
What is the SMILES notation for 3-methyl-6-sulfanylheptan-2-one?
The canonical SMILES for 3-methyl-6-sulfanylheptan-2-one is CC(=O)C(C)CCC(C)S.
What is the InChIKey of 3-methyl-6-sulfanylheptan-2-one?
The InChIKey is XCGKNBLYGJZOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-6(8(3)9)4-5-7(2)10/h6-7,10H,4-5H2,1-3H3.
What are the key properties of 3-methyl-6-sulfanylheptan-2-one?
3-methyl-6-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 3-methyl-6-sulfanylheptan-2-one is sourced from PubChem (CID 15709712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).