tert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate

C13H24N2O3S2 — CID 20623039

IUPACtert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=S)N1C(CO)SCC1(C)C
InChIInChI=1S/C13H24N2O3S2/c1-12(2,3)18-11(17)14-6-9(19)15-10(7-16)20-8-13(15,4)5/h10,16H,6-8H2,1-5H3,(H,14,17)
InChIKeyGXSOWRKEPNJTOZ-UHFFFAOYSA-N
MW320.48 g/mol
LogP1.98
Rot. Bonds3

About tert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate

tert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate (PubChem CID 20623039) has the molecular formula C13H24N2O3S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate
PubChem CID20623039
Molecular FormulaC13H24N2O3S2
Molecular Weight320.48 g/mol
Exact Mass320.12
IUPAC Nametert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=S)N1C(CO)SCC1(C)C
InChIInChI=1S/C13H24N2O3S2/c1-12(2,3)18-11(17)14-6-9(19)15-10(7-16)20-8-13(15,4)5/h10,16H,6-8H2,1-5H3,(H,14,17)
InChIKeyGXSOWRKEPNJTOZ-UHFFFAOYSA-N
XLogP1.98
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate (CID 20623039) is tert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate is CC(C)(C)OC(=O)NCC(=S)N1C(CO)SCC1(C)C.
What is the InChIKey of tert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate?
The InChIKey is GXSOWRKEPNJTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S2/c1-12(2,3)18-11(17)14-6-9(19)15-10(7-16)20-8-13(15,4)5/h10,16H,6-8H2,1-5H3,(H,14,17).
What are the key properties of tert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate?
tert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate has a molecular weight of 320.48 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]carbamate is sourced from PubChem (CID 20623039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).