tert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate

C10H17NO2S — CID 71758650

IUPACtert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate
SMILESC#CCSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO2S/c1-5-7-14-8-6-11-9(12)13-10(2,3)4/h1H,6-8H2,2-4H3,(H,11,12)
InChIKeyBPGZSJNTFMEQEY-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.88
Rot. Bonds4

About tert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate

tert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate (PubChem CID 71758650) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is tert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate
PubChem CID71758650
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Nametert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate
SMILESC#CCSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO2S/c1-5-7-14-8-6-11-9(12)13-10(2,3)4/h1H,6-8H2,2-4H3,(H,11,12)
InChIKeyBPGZSJNTFMEQEY-UHFFFAOYSA-N
XLogP1.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate?
The IUPAC name of tert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate (CID 71758650) is tert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate is C#CCSCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate?
The InChIKey is BPGZSJNTFMEQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-5-7-14-8-6-11-9(12)13-10(2,3)4/h1H,6-8H2,2-4H3,(H,11,12).
What are the key properties of tert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate?
tert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate has a molecular weight of 215.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-prop-2-ynylsulfanylethyl)carbamate is sourced from PubChem (CID 71758650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).