O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate

C19H17ClO3S — CID 3062476

IUPACO-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=S)OC[C@H]2C(=O)OCC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H17ClO3S/c1-12-2-4-14(5-3-12)19(24)23-11-17-16(10-22-18(17)21)13-6-8-15(20)9-7-13/h2-9,16-17H,10-11H2,1H3/t16?,17-/m1/s1
InChIKeyDGFFOHDAWJOUDP-ZYMOGRSISA-N
MW360.86 g/mol
LogP4.30
Rot. Bonds4

About O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate

O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate (PubChem CID 3062476) has the molecular formula C19H17ClO3S and a molecular weight of 360.86 g/mol. Its IUPAC name is O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameO-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate
PubChem CID3062476
Molecular FormulaC19H17ClO3S
Molecular Weight360.86 g/mol
Exact Mass360.06
IUPAC NameO-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=S)OC[C@H]2C(=O)OCC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H17ClO3S/c1-12-2-4-14(5-3-12)19(24)23-11-17-16(10-22-18(17)21)13-6-8-15(20)9-7-13/h2-9,16-17H,10-11H2,1H3/t16?,17-/m1/s1
InChIKeyDGFFOHDAWJOUDP-ZYMOGRSISA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 54.30
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

Benzenecarbothioic acid, 4-methyl-, S-((tetrahydro-2-oxo-4-phenyl-3-furanyl)methyl) ester
CID 3062477
4-Acetyl-5-(4-chlorophenyl)oxolan-2-one
CID 3068210
Benzenecarbothioic acid, S-((4-(4-chlorophenyl)tetrahydro-2-oxo-3-furanyl)methyl ester
CID 3088553
rac-(2R,3R)-2-(4-chlorophenyl)oxolane-3-carboxylic acid
CID 91647701
ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54584602
methyl (2R,3R)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxylate
CID 149884983
(4R,5S)-5-(4-chlorophenyl)-4-methyloxolan-2-one
CID 10846157
Benzyl 3-(4-chlorophenyl)-3-phenylpropanoate
CID 11416835
[(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate
CID 71613654
methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate
CID 102173183
(5R)-5-benzyl-5-(4-chlorophenyl)oxolan-2-one
CID 122380840
5-(4-Chlorophenyl)-4-[2-(4-chlorophenyl)-5-oxo-2,5-dihydrofuran-2-yl]tetrahydrofuran-2-one
CID 129744157

Frequently Asked Questions

What is the IUPAC name of O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate?
The IUPAC name of O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate (CID 3062476) is O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate.
What is the SMILES notation for O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate?
The canonical SMILES for O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate is Cc1ccc(C(=S)OC[C@H]2C(=O)OCC2c2ccc(Cl)cc2)cc1.
What is the InChIKey of O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate?
The InChIKey is DGFFOHDAWJOUDP-ZYMOGRSISA-N. The full InChI is InChI=1S/C19H17ClO3S/c1-12-2-4-14(5-3-12)19(24)23-11-17-16(10-22-18(17)21)13-6-8-15(20)9-7-13/h2-9,16-17H,10-11H2,1H3/t16?,17-/m1/s1.
What are the key properties of O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate?
O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate has a molecular weight of 360.86 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 3062476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).