tert-butyl N-(2-sulfanylethyl)carbamate

C7H15NO2S — CID 3017761

IUPACtert-butyl N-(2-sulfanylethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCS
InChIInChI=1S/C7H15NO2S/c1-7(2,3)10-6(9)8-4-5-11/h11H,4-5H2,1-3H3,(H,8,9)
InChIKeyGSJJCZSHYJNRPN-UHFFFAOYSA-N
MW177.27 g/mol
LogP1.44
Rot. Bonds2

About tert-butyl N-(2-sulfanylethyl)carbamate

tert-butyl N-(2-sulfanylethyl)carbamate (PubChem CID 3017761) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is tert-butyl N-(2-sulfanylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-sulfanylethyl)carbamate
PubChem CID3017761
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Nametert-butyl N-(2-sulfanylethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCS
InChIInChI=1S/C7H15NO2S/c1-7(2,3)10-6(9)8-4-5-11/h11H,4-5H2,1-3H3,(H,8,9)
InChIKeyGSJJCZSHYJNRPN-UHFFFAOYSA-N
XLogP1.44
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-sulfanylethyl)carbamate?
The IUPAC name of tert-butyl N-(2-sulfanylethyl)carbamate (CID 3017761) is tert-butyl N-(2-sulfanylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-sulfanylethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-sulfanylethyl)carbamate is CC(C)(C)OC(=O)NCCS.
What is the InChIKey of tert-butyl N-(2-sulfanylethyl)carbamate?
The InChIKey is GSJJCZSHYJNRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-7(2,3)10-6(9)8-4-5-11/h11H,4-5H2,1-3H3,(H,8,9).
What are the key properties of tert-butyl N-(2-sulfanylethyl)carbamate?
tert-butyl N-(2-sulfanylethyl)carbamate has a molecular weight of 177.27 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-sulfanylethyl)carbamate is sourced from PubChem (CID 3017761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).