methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate

C8H13NO2S — CID 24975461

IUPACmethyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(C)(C)C(=S)N1
InChIInChI=1S/C8H13NO2S/c1-8(2)4-5(6(10)11-3)9-7(8)12/h5H,4H2,1-3H3,(H,9,12)
InChIKeyDURSSYZIMQTNQK-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.87
Rot. Bonds1

About methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate

methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate (PubChem CID 24975461) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate
PubChem CID24975461
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Namemethyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(C)(C)C(=S)N1
InChIInChI=1S/C8H13NO2S/c1-8(2)4-5(6(10)11-3)9-7(8)12/h5H,4H2,1-3H3,(H,9,12)
InChIKeyDURSSYZIMQTNQK-UHFFFAOYSA-N
XLogP0.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5,5-dimethylpyrrolidine-2-carboxylate
CID 75088958
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate
CID 1477501
methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate
CID 102056292
methyl 2,6-dioxo-1,3-diazinane-4-carboxylate
CID 574666
methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate
CID 14969976
methyl 4,4-dimethylpiperidine-2-carboxylate;hydrochloride
CID 67791330
methyl 1-azaspiro[3.4]octane-2-carboxylate
CID 167715027
methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 14805634
methyl 5-azaspiro[2.4]heptane-6-carboxylate
CID 77471720
methyl (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 13448417
methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate
CID 6374552

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate (CID 24975461) is methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate is COC(=O)C1CC(C)(C)C(=S)N1.
What is the InChIKey of methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate?
The InChIKey is DURSSYZIMQTNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-8(2)4-5(6(10)11-3)9-7(8)12/h5H,4H2,1-3H3,(H,9,12).
What are the key properties of methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate?
methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate has a molecular weight of 187.26 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 24975461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).