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

C8H17NO2S — CID 91620366

IUPACtert-butyl N-methyl-N-(2-sulfanylethyl)carbamate
SMILESCN(CCS)C(=O)OC(C)(C)C
InChIInChI=1S/C8H17NO2S/c1-8(2,3)11-7(10)9(4)5-6-12/h12H,5-6H2,1-4H3
InChIKeyJEWPGNLVKRCNBX-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.78
Rot. Bonds2

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

tert-butyl N-methyl-N-(2-sulfanylethyl)carbamate (PubChem CID 91620366) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(2-sulfanylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(2-sulfanylethyl)carbamate
PubChem CID91620366
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Nametert-butyl N-methyl-N-(2-sulfanylethyl)carbamate
SMILESCN(CCS)C(=O)OC(C)(C)C
InChIInChI=1S/C8H17NO2S/c1-8(2,3)11-7(10)9(4)5-6-12/h12H,5-6H2,1-4H3
InChIKeyJEWPGNLVKRCNBX-UHFFFAOYSA-N
XLogP1.78
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
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-methyl-N-(2-sulfanylethyl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(2-sulfanylethyl)carbamate (CID 91620366) is tert-butyl N-methyl-N-(2-sulfanylethyl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(2-sulfanylethyl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(2-sulfanylethyl)carbamate is CN(CCS)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(2-sulfanylethyl)carbamate?
The InChIKey is JEWPGNLVKRCNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(2,3)11-7(10)9(4)5-6-12/h12H,5-6H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-(2-sulfanylethyl)carbamate?
tert-butyl N-methyl-N-(2-sulfanylethyl)carbamate has a molecular weight of 191.30 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(2-sulfanylethyl)carbamate is sourced from PubChem (CID 91620366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).