methyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate

C14H17NO2S2 — CID 2725936

IUPACmethyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cccc(CSC(=S)N2CCCC2)c1
InChIInChI=1S/C14H17NO2S2/c1-17-13(16)12-6-4-5-11(9-12)10-19-14(18)15-7-2-3-8-15/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyFWBCTAHFURKADZ-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.09
Rot. Bonds3

About methyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate

methyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate (PubChem CID 2725936) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is methyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate
PubChem CID2725936
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Namemethyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cccc(CSC(=S)N2CCCC2)c1
InChIInChI=1S/C14H17NO2S2/c1-17-13(16)12-6-4-5-11(9-12)10-19-14(18)15-7-2-3-8-15/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyFWBCTAHFURKADZ-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.09
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 methyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate?
The IUPAC name of methyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate (CID 2725936) is methyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate is COC(=O)c1cccc(CSC(=S)N2CCCC2)c1.
What is the InChIKey of methyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate?
The InChIKey is FWBCTAHFURKADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-17-13(16)12-6-4-5-11(9-12)10-19-14(18)15-7-2-3-8-15/h4-6,9H,2-3,7-8,10H2,1H3.
What are the key properties of methyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate?
methyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate has a molecular weight of 295.43 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pyrrolidine-1-carbothioylsulfanylmethyl)benzoate is sourced from PubChem (CID 2725936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).