4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione

C11H12OS2 — CID 132535941

IUPAC4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione
SMILESCC1SC(=S)OC1(C)c1ccccc1
InChIInChI=1S/C11H12OS2/c1-8-11(2,12-10(13)14-8)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyXIFVVJVWBCPWLO-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.34
Rot. Bonds1

About 4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione

4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione (PubChem CID 132535941) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione
PubChem CID132535941
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Name4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione
SMILESCC1SC(=S)OC1(C)c1ccccc1
InChIInChI=1S/C11H12OS2/c1-8-11(2,12-10(13)14-8)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyXIFVVJVWBCPWLO-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione
CID 4307998
(2R,3R)-2-methyl-2,3-diphenyloxirane
CID 11031103
(3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one
CID 102515567
2,3,5,6-tetramethyl-2,3-diphenyl-1,4-dioxane
CID 154019435
(2R,3R)-2-methyl-2-phenyl-3-propyloxirane
CID 15441965
2,5-dimethyl-2-phenyl-1,3-dioxolan-4-one
CID 14546285
[(2S,3R)-2,3-dimethyl-1-phenylcyclopropyl]benzene
CID 100931572
4-chloro-5-methyl-5-phenyl-4H-1,2-oxazole
CID 13228175
4,5-dimethyl-4-phenyl-3-propan-2-yl-1,3-thiazolidin-2-one
CID 69117828
(2,2-dibromo-1,3-dimethylcyclopropyl)benzene
CID 14471431
sodium 3-methyl-3-phenyloxirane-2-carboxylate
CID 23672387
(3S,5S)-3,5-dimethyl-5-phenyloxolan-2-one
CID 11745429

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione?
The IUPAC name of 4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione (CID 132535941) is 4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione.
What is the SMILES notation for 4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione?
The canonical SMILES for 4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione is CC1SC(=S)OC1(C)c1ccccc1.
What is the InChIKey of 4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione?
The InChIKey is XIFVVJVWBCPWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS2/c1-8-11(2,12-10(13)14-8)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of 4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione?
4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione has a molecular weight of 224.35 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione is sourced from PubChem (CID 132535941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).