methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate

C14H17NO3S2 — CID 134930052

IUPACmethyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate
SMILESCOC(=O)C1CCSC1(SCc1ccccc1)C(N)=O
InChIInChI=1S/C14H17NO3S2/c1-18-12(16)11-7-8-19-14(11,13(15)17)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H2,15,17)
InChIKeyIDVIOKAITZXCEI-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.03
Rot. Bonds5

About methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate

methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate (PubChem CID 134930052) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate
PubChem CID134930052
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Namemethyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate
SMILESCOC(=O)C1CCSC1(SCc1ccccc1)C(N)=O
InChIInChI=1S/C14H17NO3S2/c1-18-12(16)11-7-8-19-14(11,13(15)17)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H2,15,17)
InChIKeyIDVIOKAITZXCEI-UHFFFAOYSA-N
XLogP2.03
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Acetyl-2-benzylsulfanylthiolane-2-carboxamide
CID 134929233
4-Amino-2-benzylsulfanyl-4-oxobutanoic acid
CID 19981888
(2R)-4-amino-2-benzylsulfanyl-4-oxobutanoic acid
CID 53906448
(2S)-4-amino-2-benzylsulfanyl-4-oxobutanoic acid
CID 53906449
methyl (3R)-4-amino-3-benzylsulfanylbutanoate
CID 54095948
methyl (3R)-4-amino-3-benzylsulfanyl-4-oxobutanoate
CID 54574898
Methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate
CID 57149384

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate?
The IUPAC name of methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate (CID 134930052) is methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate.
What is the SMILES notation for methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate?
The canonical SMILES for methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate is COC(=O)C1CCSC1(SCc1ccccc1)C(N)=O.
What is the InChIKey of methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate?
The InChIKey is IDVIOKAITZXCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-18-12(16)11-7-8-19-14(11,13(15)17)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H2,15,17).
What are the key properties of methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate?
methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate is sourced from PubChem (CID 134930052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).