methyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate

C20H20O3S2 — CID 134929972

IUPACmethyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate
SMILESCOC(=O)C1CCSC1(SCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H20O3S2/c1-23-19(22)17-12-13-24-20(17,18(21)16-10-6-3-7-11-16)25-14-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3
InChIKeyFGCWUHHNFVOTQZ-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.43
Rot. Bonds6

About methyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate

methyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate (PubChem CID 134929972) has the molecular formula C20H20O3S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is methyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate
PubChem CID134929972
Molecular FormulaC20H20O3S2
Molecular Weight372.51 g/mol
Exact Mass372.09
IUPAC Namemethyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate
SMILESCOC(=O)C1CCSC1(SCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H20O3S2/c1-23-19(22)17-12-13-24-20(17,18(21)16-10-6-3-7-11-16)25-14-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3
InChIKeyFGCWUHHNFVOTQZ-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 372634
4-(4-Methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylbenzyl)sulfanyl]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate?
The IUPAC name of methyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate (CID 134929972) is methyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate.
What is the SMILES notation for methyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate?
The canonical SMILES for methyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate is COC(=O)C1CCSC1(SCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate?
The InChIKey is FGCWUHHNFVOTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S2/c1-23-19(22)17-12-13-24-20(17,18(21)16-10-6-3-7-11-16)25-14-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3.
What are the key properties of methyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate?
methyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-2-benzylsulfanylthiolane-3-carboxylate is sourced from PubChem (CID 134929972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).