1-ethenylsulfonyl-3-methylnonan-2-one

C12H22O3S — CID 166735766

IUPAC1-ethenylsulfonyl-3-methylnonan-2-one
SMILESC=CS(=O)(=O)CC(=O)C(C)CCCCCC
InChIInChI=1S/C12H22O3S/c1-4-6-7-8-9-11(3)12(13)10-16(14,15)5-2/h5,11H,2,4,6-10H2,1,3H3
InChIKeyOPJMLDWEPRKOQX-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.72
Rot. Bonds9

About 1-ethenylsulfonyl-3-methylnonan-2-one

1-ethenylsulfonyl-3-methylnonan-2-one (PubChem CID 166735766) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 1-ethenylsulfonyl-3-methylnonan-2-one.

Molecular Properties

Compound Name1-ethenylsulfonyl-3-methylnonan-2-one
PubChem CID166735766
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name1-ethenylsulfonyl-3-methylnonan-2-one
SMILESC=CS(=O)(=O)CC(=O)C(C)CCCCCC
InChIInChI=1S/C12H22O3S/c1-4-6-7-8-9-11(3)12(13)10-16(14,15)5-2/h5,11H,2,4,6-10H2,1,3H3
InChIKeyOPJMLDWEPRKOQX-UHFFFAOYSA-N
XLogP2.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-oxotridecanal
CID 139962619
4-methylnon-1-en-3-one
CID 24974485
2,4-dimethyldecan-3-one
CID 79298815
heptane;2-methylheptadecanoic acid
CID 175511035
3-methyltridecan-2-one
CID 58341645
3-methylundecan-2-one
CID 12634600
3-methyloctadecan-2-one
CID 89177698
methyl (4R)-4-methyl-3-oxotetradecanoate
CID 129409273
2-methyldecanoyl chloride
CID 19022279
(2S)-2-methyloctadecanoyl chloride
CID 88703138
2-methyloctanoic acid chloride
CID 86745562
dichloromethane;prop-2-enyl 2-methyloctanoate
CID 174827241

Frequently Asked Questions

What is the IUPAC name of 1-ethenylsulfonyl-3-methylnonan-2-one?
The IUPAC name of 1-ethenylsulfonyl-3-methylnonan-2-one (CID 166735766) is 1-ethenylsulfonyl-3-methylnonan-2-one.
What is the SMILES notation for 1-ethenylsulfonyl-3-methylnonan-2-one?
The canonical SMILES for 1-ethenylsulfonyl-3-methylnonan-2-one is C=CS(=O)(=O)CC(=O)C(C)CCCCCC.
What is the InChIKey of 1-ethenylsulfonyl-3-methylnonan-2-one?
The InChIKey is OPJMLDWEPRKOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-6-7-8-9-11(3)12(13)10-16(14,15)5-2/h5,11H,2,4,6-10H2,1,3H3.
What are the key properties of 1-ethenylsulfonyl-3-methylnonan-2-one?
1-ethenylsulfonyl-3-methylnonan-2-one has a molecular weight of 246.37 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylsulfonyl-3-methylnonan-2-one is sourced from PubChem (CID 166735766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).