2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one

C11H12O2S — CID 10856701

IUPAC2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one
SMILESCC1(C)OC(=O)C(c2ccccc2)S1
InChIInChI=1S/C11H12O2S/c1-11(2)13-10(12)9(14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyDNACFHCSHDQYPB-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.75
Rot. Bonds1

About 2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one

2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one (PubChem CID 10856701) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one
PubChem CID10856701
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one
SMILESCC1(C)OC(=O)C(c2ccccc2)S1
InChIInChI=1S/C11H12O2S/c1-11(2)13-10(12)9(14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyDNACFHCSHDQYPB-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(S)-2-acetylthio-3-phenylpropanoic acid
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2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CID 9991796
2-beta-Carbomethoxy-3-alpha-phenyl-8-thiabicyclo[3.2.1]-octane
CID 44422761
2-beta-Carbomethoxy-3-beta-phenyl-8-thiabicyclo[3.2.1]octane
CID 44422777
Ethyl 2-benzyl-1,3-dithiane-2-carboxylate
CID 303709
Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
(R)-2-Acetylthio-3-phenylpropionic Acid
CID 9813292
Benzeneacetic acid, 4-(1,3-dithiolan-2-yl)-alpha-methyl-
CID 206205

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one?
The IUPAC name of 2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one (CID 10856701) is 2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one?
The canonical SMILES for 2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one is CC1(C)OC(=O)C(c2ccccc2)S1.
What is the InChIKey of 2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one?
The InChIKey is DNACFHCSHDQYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-11(2)13-10(12)9(14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3.
What are the key properties of 2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one?
2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one has a molecular weight of 208.28 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-phenyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 10856701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).