7-ethylsulfonyl-2-methylheptan-3-one

C10H20O3S — CID 65098289

IUPAC7-ethylsulfonyl-2-methylheptan-3-one
SMILESCCS(=O)(=O)CCCCC(=O)C(C)C
InChIInChI=1S/C10H20O3S/c1-4-14(12,13)8-6-5-7-10(11)9(2)3/h9H,4-8H2,1-3H3
InChIKeyWPIFRLXGQAXNNY-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.82
Rot. Bonds7

About 7-ethylsulfonyl-2-methylheptan-3-one

7-ethylsulfonyl-2-methylheptan-3-one (PubChem CID 65098289) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 7-ethylsulfonyl-2-methylheptan-3-one.

Molecular Properties

Compound Name7-ethylsulfonyl-2-methylheptan-3-one
PubChem CID65098289
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name7-ethylsulfonyl-2-methylheptan-3-one
SMILESCCS(=O)(=O)CCCCC(=O)C(C)C
InChIInChI=1S/C10H20O3S/c1-4-14(12,13)8-6-5-7-10(11)9(2)3/h9H,4-8H2,1-3H3
InChIKeyWPIFRLXGQAXNNY-UHFFFAOYSA-N
XLogP1.82
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.82
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

2-methyl-N-(6-methyl-5-oxoheptyl)sulfonylpropanamide
CID 176788202
2-methylhexadecan-3-one
CID 58030381
2-methylheptan-3-one;hydrate
CID 176897102
12-methyltridecane-3,4,11-trione
CID 22953560
2,19-dimethylhenicosane-3,18-dione
CID 138498522
9-methyl-8-oxodecanamide
CID 168891746
14-methylpentadecane-2,13-dione
CID 88544438
1,8-bis(ethylsulfonyl)octane
CID 19033553
1,5-bis(ethylsulfonyl)pentane
CID 5250018
1,6-bis(ethylsulfonyl)hexane
CID 54565943
2,8-dimethylnon-8-en-3-one
CID 114477246
7-ethylsulfonyl-4-methylheptan-3-one
CID 65097723

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-2-methylheptan-3-one?
The IUPAC name of 7-ethylsulfonyl-2-methylheptan-3-one (CID 65098289) is 7-ethylsulfonyl-2-methylheptan-3-one.
What is the SMILES notation for 7-ethylsulfonyl-2-methylheptan-3-one?
The canonical SMILES for 7-ethylsulfonyl-2-methylheptan-3-one is CCS(=O)(=O)CCCCC(=O)C(C)C.
What is the InChIKey of 7-ethylsulfonyl-2-methylheptan-3-one?
The InChIKey is WPIFRLXGQAXNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-4-14(12,13)8-6-5-7-10(11)9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 7-ethylsulfonyl-2-methylheptan-3-one?
7-ethylsulfonyl-2-methylheptan-3-one has a molecular weight of 220.33 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-2-methylheptan-3-one is sourced from PubChem (CID 65098289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).