3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one

C13H16O2S — CID 10082845

IUPAC3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
SMILESCC1(C)CC(CSc2ccccc2)OC1=O
InChIInChI=1S/C13H16O2S/c1-13(2)8-10(15-12(13)14)9-16-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyDYNYRGNPONPNLZ-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.12
Rot. Bonds3

About 3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one

3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one (PubChem CID 10082845) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
PubChem CID10082845
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
SMILESCC1(C)CC(CSc2ccccc2)OC1=O
InChIInChI=1S/C13H16O2S/c1-13(2)8-10(15-12(13)14)9-16-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyDYNYRGNPONPNLZ-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
4-(Phenylsulfanyl)oxolan-2-one
CID 12865623
1-Phenylthio-1-acetoxy-3-tert-butyl-propan-2-one
CID 537354
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one?
The IUPAC name of 3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one (CID 10082845) is 3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one.
What is the SMILES notation for 3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one?
The canonical SMILES for 3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one is CC1(C)CC(CSc2ccccc2)OC1=O.
What is the InChIKey of 3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one?
The InChIKey is DYNYRGNPONPNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-13(2)8-10(15-12(13)14)9-16-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one?
3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one has a molecular weight of 236.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 10082845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).