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

C18H15ClO3S — CID 3088553

IUPACO-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate
SMILESO=C1OCC(c2ccc(Cl)cc2)[C@H]1COC(=S)c1ccccc1
InChIInChI=1S/C18H15ClO3S/c19-14-8-6-12(7-9-14)15-10-21-17(20)16(15)11-22-18(23)13-4-2-1-3-5-13/h1-9,15-16H,10-11H2/t15?,16-/m1/s1
InChIKeyLGCRVVNZDJJDSR-OEMAIJDKSA-N
MW346.84 g/mol
LogP3.99
Rot. Bonds4

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

O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate (PubChem CID 3088553) has the molecular formula C18H15ClO3S and a molecular weight of 346.84 g/mol. Its IUPAC name is O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate.

Molecular Properties

Compound NameO-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate
PubChem CID3088553
Molecular FormulaC18H15ClO3S
Molecular Weight346.84 g/mol
Exact Mass346.04
IUPAC NameO-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate
SMILESO=C1OCC(c2ccc(Cl)cc2)[C@H]1COC(=S)c1ccccc1
InChIInChI=1S/C18H15ClO3S/c19-14-8-6-12(7-9-14)15-10-21-17(20)16(15)11-22-18(23)13-4-2-1-3-5-13/h1-9,15-16H,10-11H2/t15?,16-/m1/s1
InChIKeyLGCRVVNZDJJDSR-OEMAIJDKSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate?
The IUPAC name of O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate (CID 3088553) is O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate.
What is the SMILES notation for O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate?
The canonical SMILES for O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate is O=C1OCC(c2ccc(Cl)cc2)[C@H]1COC(=S)c1ccccc1.
What is the InChIKey of O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate?
The InChIKey is LGCRVVNZDJJDSR-OEMAIJDKSA-N. The full InChI is InChI=1S/C18H15ClO3S/c19-14-8-6-12(7-9-14)15-10-21-17(20)16(15)11-22-18(23)13-4-2-1-3-5-13/h1-9,15-16H,10-11H2/t15?,16-/m1/s1.
What are the key properties of O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate?
O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate has a molecular weight of 346.84 g/mol, XLogP of 3.99, 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] benzenecarbothioate is sourced from PubChem (CID 3088553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).