2-methyl-2-sulfanylheptan-4-one

C8H16OS — CID 11480610

IUPAC2-methyl-2-sulfanylheptan-4-one
SMILESCCCC(=O)CC(C)(C)S
InChIInChI=1S/C8H16OS/c1-4-5-7(9)6-8(2,3)10/h10H,4-6H2,1-3H3
InChIKeyIVWUNBJHUZIJOH-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.45
Rot. Bonds4

About 2-methyl-2-sulfanylheptan-4-one

2-methyl-2-sulfanylheptan-4-one (PubChem CID 11480610) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 2-methyl-2-sulfanylheptan-4-one.

Molecular Properties

Compound Name2-methyl-2-sulfanylheptan-4-one
PubChem CID11480610
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name2-methyl-2-sulfanylheptan-4-one
SMILESCCCC(=O)CC(C)(C)S
InChIInChI=1S/C8H16OS/c1-4-5-7(9)6-8(2,3)10/h10H,4-6H2,1-3H3
InChIKeyIVWUNBJHUZIJOH-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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Related Compounds

5-Mercapto-5-methyl-3-hexanone
CID 11332546
2-Mercapto-5-methyl-4-heptanone
CID 86723329
6-Methyl-3-sulfanylheptan-2-one
CID 140153876
6-Methyl-5-sulfanylheptan-2-one
CID 130028305
5-Methyl-5-sulfanylheptan-3-one
CID 11412539
3-Mercapto-2,6-dimethyl-4-heptanone
CID 20519099
3-Ethanethioyl-2,6-dimethylheptan-4-one
CID 22766232
3-Ethyl-2-sulfanylideneheptan-4-one
CID 22766234
2,2,6,6-Tetramethyl-5-sulfanylideneheptan-3-one
CID 23290574
3-(Sulfanylmethyl)heptan-4-one
CID 57426449
2,6-Dimethyl-3-(sulfanylmethyl)heptan-4-one
CID 57426454
2-Methyl-2-sulfanyloctan-4-one
CID 86048786

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-sulfanylheptan-4-one?
The IUPAC name of 2-methyl-2-sulfanylheptan-4-one (CID 11480610) is 2-methyl-2-sulfanylheptan-4-one.
What is the SMILES notation for 2-methyl-2-sulfanylheptan-4-one?
The canonical SMILES for 2-methyl-2-sulfanylheptan-4-one is CCCC(=O)CC(C)(C)S.
What is the InChIKey of 2-methyl-2-sulfanylheptan-4-one?
The InChIKey is IVWUNBJHUZIJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-4-5-7(9)6-8(2,3)10/h10H,4-6H2,1-3H3.
What are the key properties of 2-methyl-2-sulfanylheptan-4-one?
2-methyl-2-sulfanylheptan-4-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 2-methyl-2-sulfanylheptan-4-one is sourced from PubChem (CID 11480610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).