tert-butyl N-(4-methylsulfanylbutyl)carbamate

C10H21NO2S — CID 56954679

IUPACtert-butyl N-(4-methylsulfanylbutyl)carbamate
SMILESCSCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H21NO2S/c1-10(2,3)13-9(12)11-7-5-6-8-14-4/h5-8H2,1-4H3,(H,11,12)
InChIKeyGFOKEIDULBIFBK-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl N-(4-methylsulfanylbutyl)carbamate

tert-butyl N-(4-methylsulfanylbutyl)carbamate (PubChem CID 56954679) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is tert-butyl N-(4-methylsulfanylbutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methylsulfanylbutyl)carbamate
PubChem CID56954679
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Nametert-butyl N-(4-methylsulfanylbutyl)carbamate
SMILESCSCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H21NO2S/c1-10(2,3)13-9(12)11-7-5-6-8-14-4/h5-8H2,1-4H3,(H,11,12)
InChIKeyGFOKEIDULBIFBK-UHFFFAOYSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methylsulfanylbutyl)carbamate?
The IUPAC name of tert-butyl N-(4-methylsulfanylbutyl)carbamate (CID 56954679) is tert-butyl N-(4-methylsulfanylbutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-methylsulfanylbutyl)carbamate?
The canonical SMILES for tert-butyl N-(4-methylsulfanylbutyl)carbamate is CSCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-methylsulfanylbutyl)carbamate?
The InChIKey is GFOKEIDULBIFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-10(2,3)13-9(12)11-7-5-6-8-14-4/h5-8H2,1-4H3,(H,11,12).
What are the key properties of tert-butyl N-(4-methylsulfanylbutyl)carbamate?
tert-butyl N-(4-methylsulfanylbutyl)carbamate has a molecular weight of 219.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methylsulfanylbutyl)carbamate is sourced from PubChem (CID 56954679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).