1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one

C10H18O4S — CID 115646806

IUPAC1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one
SMILESCS(=O)(=O)CC(=O)CCCC1CCCO1
InChIInChI=1S/C10H18O4S/c1-15(12,13)8-9(11)4-2-5-10-6-3-7-14-10/h10H,2-8H2,1H3
InChIKeyKWTDUKVHUGRZQY-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.95
Rot. Bonds6

About 1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one

1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one (PubChem CID 115646806) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one.

Molecular Properties

Compound Name1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one
PubChem CID115646806
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one
SMILESCS(=O)(=O)CC(=O)CCCC1CCCO1
InChIInChI=1S/C10H18O4S/c1-15(12,13)8-9(11)4-2-5-10-6-3-7-14-10/h10H,2-8H2,1H3
InChIKeyKWTDUKVHUGRZQY-UHFFFAOYSA-N
XLogP0.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one
CID 114998406
1-(oxolan-2-yl)undecan-4-one
CID 114976697
1-chloro-7-(oxolan-2-yl)heptan-4-one
CID 66044442
7-(oxolan-2-yl)hept-1-en-4-one
CID 116659572
5-(oxolan-2-yl)-1-(oxolan-3-yl)pentan-2-one
CID 103986354
5-[(2R)-oxolan-2-yl]pentanoic acid
CID 67391734
5-(oxolan-2-yl)pentanamide
CID 67128385
7-(oxolan-2-yl)heptanoic acid
CID 174977398
(2R)-2-(methylsulfonylmethyl)oxolane
CID 68993549
6-(oxolan-2-yl)-1-piperidin-2-ylhexan-3-one
CID 116563772
1-(2-methylcyclopentyl)-4-(oxolan-2-yl)butan-1-one
CID 107187091
1-(2-bicyclo[2.2.1]heptanyl)-5-(oxolan-2-yl)pentan-2-one
CID 114976701

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one?
The IUPAC name of 1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one (CID 115646806) is 1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one.
What is the SMILES notation for 1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one?
The canonical SMILES for 1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one is CS(=O)(=O)CC(=O)CCCC1CCCO1.
What is the InChIKey of 1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one?
The InChIKey is KWTDUKVHUGRZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-15(12,13)8-9(11)4-2-5-10-6-3-7-14-10/h10H,2-8H2,1H3.
What are the key properties of 1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one?
1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one has a molecular weight of 234.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one is sourced from PubChem (CID 115646806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).