4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione

C12H13NOS — CID 4307998

IUPAC4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione
SMILESC=CC1NC(=S)OC1(C)c1ccccc1
InChIInChI=1S/C12H13NOS/c1-3-10-12(2,14-11(15)13-10)9-7-5-4-6-8-9/h3-8,10H,1H2,2H3,(H,13,15)
InChIKeyNJNBSWQKYKPTII-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.36
Rot. Bonds2

About 4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione

4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione (PubChem CID 4307998) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione
PubChem CID4307998
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione
SMILESC=CC1NC(=S)OC1(C)c1ccccc1
InChIInChI=1S/C12H13NOS/c1-3-10-12(2,14-11(15)13-10)9-7-5-4-6-8-9/h3-8,10H,1H2,2H3,(H,13,15)
InChIKeyNJNBSWQKYKPTII-UHFFFAOYSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4,5,5-triphenyl-1,3-oxazolidine-2-thione
CID 139721596
4,5-dimethyl-5-phenyl-1,3-oxathiolane-2-thione
CID 132535941
(4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione
CID 6543454
sodium 3-methyl-3-phenyloxirane-2-carboxylate
CID 23672387
3-(4-ethenylphenyl)-4-methyl-4-phenyloxetan-2-one
CID 58900975
(2R,3R)-2-methyl-2,3-diphenyloxirane
CID 11031103
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 102364670
(2S,3S)-3-methyl-2-phenyl-2-prop-2-enyloxirane
CID 11367280
5-methyl-5-phenylimidazolidine-2,4-dithione
CID 3038265
cis-(1R,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252591
cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252590
2-benzyl-3-ethenyl-2-methylmorpholine;hydrochloride
CID 174869430

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione?
The IUPAC name of 4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione (CID 4307998) is 4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione.
What is the SMILES notation for 4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione?
The canonical SMILES for 4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione is C=CC1NC(=S)OC1(C)c1ccccc1.
What is the InChIKey of 4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione?
The InChIKey is NJNBSWQKYKPTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-3-10-12(2,14-11(15)13-10)9-7-5-4-6-8-9/h3-8,10H,1H2,2H3,(H,13,15).
What are the key properties of 4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione?
4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione has a molecular weight of 219.31 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione is sourced from PubChem (CID 4307998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).