tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate

C12H20N2O2S2 — CID 20623048

IUPACtert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=S)N1CC=CC1CS
InChIInChI=1S/C12H20N2O2S2/c1-12(2,3)16-11(15)13-7-10(18)14-6-4-5-9(14)8-17/h4-5,9,17H,6-8H2,1-3H3,(H,13,15)
InChIKeyJTWVSPBJECMGAC-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.01
Rot. Bonds3

About tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate

tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate (PubChem CID 20623048) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate
PubChem CID20623048
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Nametert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=S)N1CC=CC1CS
InChIInChI=1S/C12H20N2O2S2/c1-12(2,3)16-11(15)13-7-10(18)14-6-4-5-9(14)8-17/h4-5,9,17H,6-8H2,1-3H3,(H,13,15)
InChIKeyJTWVSPBJECMGAC-UHFFFAOYSA-N
XLogP2.01
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 58088374
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 20623016
(2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid
CID 59926752
tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate
CID 59926953
(2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid
CID 59926974
tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 20623549
tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329845
tert-butyl N-[2-[(2S)-2-formyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate
CID 59927086
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
cesium 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23698633
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-(2-methylbuta-2,3-dienyl)carbamate
CID 167104188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate (CID 20623048) is tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=S)N1CC=CC1CS.
What is the InChIKey of tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate?
The InChIKey is JTWVSPBJECMGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-12(2,3)16-11(15)13-7-10(18)14-6-4-5-9(14)8-17/h4-5,9,17H,6-8H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate?
tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate has a molecular weight of 288.44 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate is sourced from PubChem (CID 20623048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).