O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate

C19H18O3S — CID 3062477

IUPACO-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=S)OC[C@H]2C(=O)OCC2c2ccccc2)cc1
InChIInChI=1S/C19H18O3S/c1-13-7-9-15(10-8-13)19(23)22-12-17-16(11-21-18(17)20)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3/t16?,17-/m1/s1
InChIKeyGJLGMAWZISCGRD-ZYMOGRSISA-N
MW326.42 g/mol
LogP3.64
Rot. Bonds4

About O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate

O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate (PubChem CID 3062477) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameO-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate
PubChem CID3062477
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC NameO-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=S)OC[C@H]2C(=O)OCC2c2ccccc2)cc1
InChIInChI=1S/C19H18O3S/c1-13-7-9-15(10-8-13)19(23)22-12-17-16(11-21-18(17)20)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3/t16?,17-/m1/s1
InChIKeyGJLGMAWZISCGRD-ZYMOGRSISA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Furoic acid, tetrahydro-5-oxo-2-phenyl-, methyl ester
CID 123302
Benzenecarbothioic acid, 4-methyl-, S-((4-(4-chlorophenyl)tetrahydro-2-oxo-3-furanyl)methyl ester
CID 3062476
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-(p-tolyl)-, (E)-
CID 21789883
3-Methylidene-4,5-diphenyloxolan-2-one
CID 13699856
3-Methylidene-5-phenyl-4-(2-phenylethyl)oxolan-2-one
CID 118708711
[(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 122196511
[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-phenylbenzoate
CID 168289261
(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(4-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
CID 10924961
Methyl 5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 49837631
Methyl 3-benzyl-2-ethyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 49837731
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
Methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 118720746

Frequently Asked Questions

What is the IUPAC name of O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate?
The IUPAC name of O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate (CID 3062477) is O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate.
What is the SMILES notation for O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate?
The canonical SMILES for O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate is Cc1ccc(C(=S)OC[C@H]2C(=O)OCC2c2ccccc2)cc1.
What is the InChIKey of O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate?
The InChIKey is GJLGMAWZISCGRD-ZYMOGRSISA-N. The full InChI is InChI=1S/C19H18O3S/c1-13-7-9-15(10-8-13)19(23)22-12-17-16(11-21-18(17)20)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3/t16?,17-/m1/s1.
What are the key properties of O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate?
O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate has a molecular weight of 326.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 3062477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).