ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate

C11H19NO2S2 — CID 54434760

IUPACethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate
SMILESCCOC(=O)SC(=S)N1CC(C)CC1(C)C
InChIInChI=1S/C11H19NO2S2/c1-5-14-10(13)16-9(15)12-7-8(2)6-11(12,3)4/h8H,5-7H2,1-4H3
InChIKeyWJYOAGRVDNGGQQ-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.28
Rot. Bonds1

About ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate

ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate (PubChem CID 54434760) has the molecular formula C11H19NO2S2 and a molecular weight of 261.41 g/mol. Its IUPAC name is ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate.

Molecular Properties

Compound Nameethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate
PubChem CID54434760
Molecular FormulaC11H19NO2S2
Molecular Weight261.41 g/mol
Exact Mass261.09
IUPAC Nameethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate
SMILESCCOC(=O)SC(=S)N1CC(C)CC1(C)C
InChIInChI=1S/C11H19NO2S2/c1-5-14-10(13)16-9(15)12-7-8(2)6-11(12,3)4/h8H,5-7H2,1-4H3
InChIKeyWJYOAGRVDNGGQQ-UHFFFAOYSA-N
XLogP3.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(2,2,4-trimethylpyrrolidin-1-yl)pentan-1-one;hydrochloride
CID 119328060
(2R)-2-amino-1-(2,2,4-trimethylpyrrolidin-1-yl)propan-1-one
CID 130965250
N-methyl-1-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]ethanimine
CID 138723593
CID 58729260
CID 58729260
ethyl 2-(2,2,4-trimethylcyclopentyl)acetate
CID 54404876
2-[ethyl-[3-[(2,2,4-trimethylpyrrolidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026329
ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate
CID 134066419
ethyl morpholin-4-ylcarbamothioylsulfanylformate
CID 154184493
3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide
CID 130979619
ethyl 2,3,5-trimethylpiperidine-1-carboxylate
CID 114597475

Frequently Asked Questions

What is the IUPAC name of ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate?
The IUPAC name of ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate (CID 54434760) is ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate.
What is the SMILES notation for ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate?
The canonical SMILES for ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate is CCOC(=O)SC(=S)N1CC(C)CC1(C)C.
What is the InChIKey of ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate?
The InChIKey is WJYOAGRVDNGGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S2/c1-5-14-10(13)16-9(15)12-7-8(2)6-11(12,3)4/h8H,5-7H2,1-4H3.
What are the key properties of ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate?
ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate has a molecular weight of 261.41 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate is sourced from PubChem (CID 54434760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).