4-methyl-4-sulfanylhexan-2-one

C7H14OS — CID 11263567

IUPAC4-methyl-4-sulfanylhexan-2-one
SMILESCCC(C)(S)CC(C)=O
InChIInChI=1S/C7H14OS/c1-4-7(3,9)5-6(2)8/h9H,4-5H2,1-3H3
InChIKeyYMQSGAOXQWNUPQ-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.06
Rot. Bonds3

About 4-methyl-4-sulfanylhexan-2-one

4-methyl-4-sulfanylhexan-2-one (PubChem CID 11263567) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 4-methyl-4-sulfanylhexan-2-one.

Molecular Properties

Compound Name4-methyl-4-sulfanylhexan-2-one
PubChem CID11263567
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name4-methyl-4-sulfanylhexan-2-one
SMILESCCC(C)(S)CC(C)=O
InChIInChI=1S/C7H14OS/c1-4-7(3,9)5-6(2)8/h9H,4-5H2,1-3H3
InChIKeyYMQSGAOXQWNUPQ-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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

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CID 132004885
CID 140153882
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CID 140544775
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CID 20304977
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CID 45085421
CID 45085421
CID 172652004
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CID 6540420
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-sulfanylhexan-2-one?
The IUPAC name of 4-methyl-4-sulfanylhexan-2-one (CID 11263567) is 4-methyl-4-sulfanylhexan-2-one.
What is the SMILES notation for 4-methyl-4-sulfanylhexan-2-one?
The canonical SMILES for 4-methyl-4-sulfanylhexan-2-one is CCC(C)(S)CC(C)=O.
What is the InChIKey of 4-methyl-4-sulfanylhexan-2-one?
The InChIKey is YMQSGAOXQWNUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-4-7(3,9)5-6(2)8/h9H,4-5H2,1-3H3.
What are the key properties of 4-methyl-4-sulfanylhexan-2-one?
4-methyl-4-sulfanylhexan-2-one has a molecular weight of 146.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-sulfanylhexan-2-one is sourced from PubChem (CID 11263567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).