2-ethylsulfanylethyl N-tert-butylcarbamate

C9H19NO2S — CID 174520312

IUPAC2-ethylsulfanylethyl N-tert-butylcarbamate
SMILESCCSCCOC(=O)NC(C)(C)C
InChIInChI=1S/C9H19NO2S/c1-5-13-7-6-12-8(11)10-9(2,3)4/h5-7H2,1-4H3,(H,10,11)
InChIKeyOHYZPRROJXFTDI-UHFFFAOYSA-N
MW205.32 g/mol
LogP2.26
Rot. Bonds4

About 2-ethylsulfanylethyl N-tert-butylcarbamate

2-ethylsulfanylethyl N-tert-butylcarbamate (PubChem CID 174520312) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-ethylsulfanylethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-ethylsulfanylethyl N-tert-butylcarbamate
PubChem CID174520312
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-ethylsulfanylethyl N-tert-butylcarbamate
SMILESCCSCCOC(=O)NC(C)(C)C
InChIInChI=1S/C9H19NO2S/c1-5-13-7-6-12-8(11)10-9(2,3)4/h5-7H2,1-4H3,(H,10,11)
InChIKeyOHYZPRROJXFTDI-UHFFFAOYSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 52.26
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 2-ethylsulfanylethyl N-tert-butylcarbamate?
The IUPAC name of 2-ethylsulfanylethyl N-tert-butylcarbamate (CID 174520312) is 2-ethylsulfanylethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-ethylsulfanylethyl N-tert-butylcarbamate?
The canonical SMILES for 2-ethylsulfanylethyl N-tert-butylcarbamate is CCSCCOC(=O)NC(C)(C)C.
What is the InChIKey of 2-ethylsulfanylethyl N-tert-butylcarbamate?
The InChIKey is OHYZPRROJXFTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-5-13-7-6-12-8(11)10-9(2,3)4/h5-7H2,1-4H3,(H,10,11).
What are the key properties of 2-ethylsulfanylethyl N-tert-butylcarbamate?
2-ethylsulfanylethyl N-tert-butylcarbamate has a molecular weight of 205.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl N-tert-butylcarbamate is sourced from PubChem (CID 174520312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).