tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate

C11H23NO3S — CID 86633788

IUPACtert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate
SMILESCN(CCCSCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO3S/c1-11(2,3)15-10(14)12(4)6-5-8-16-9-7-13/h13H,5-9H2,1-4H3
InChIKeyVYEKMKQGWCSIQX-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.97
Rot. Bonds6

About tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate

tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate (PubChem CID 86633788) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate
PubChem CID86633788
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Nametert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate
SMILESCN(CCCSCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO3S/c1-11(2,3)15-10(14)12(4)6-5-8-16-9-7-13/h13H,5-9H2,1-4H3
InChIKeyVYEKMKQGWCSIQX-UHFFFAOYSA-N
XLogP1.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate (CID 86633788) is tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate is CN(CCCSCCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate?
The InChIKey is VYEKMKQGWCSIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-11(2,3)15-10(14)12(4)6-5-8-16-9-7-13/h13H,5-9H2,1-4H3.
What are the key properties of tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate?
tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate has a molecular weight of 249.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-hydroxyethylsulfanyl)propyl]-N-methylcarbamate is sourced from PubChem (CID 86633788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).