tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate

C13H25NO5S — CID 58676250

IUPACtert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCSOOO)C1CCCCC1
InChIInChI=1S/C13H25NO5S/c1-13(2,3)17-12(15)14(9-10-20-19-18-16)11-7-5-4-6-8-11/h11,16H,4-10H2,1-3H3
InChIKeyYWYRQYSVWYNULK-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.63
Rot. Bonds6

About tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate

tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate (PubChem CID 58676250) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate
PubChem CID58676250
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Nametert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCSOOO)C1CCCCC1
InChIInChI=1S/C13H25NO5S/c1-13(2,3)17-12(15)14(9-10-20-19-18-16)11-7-5-4-6-8-11/h11,16H,4-10H2,1-3H3
InChIKeyYWYRQYSVWYNULK-UHFFFAOYSA-N
XLogP3.63
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate (CID 58676250) is tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCSOOO)C1CCCCC1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate?
The InChIKey is YWYRQYSVWYNULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-13(2,3)17-12(15)14(9-10-20-19-18-16)11-7-5-4-6-8-11/h11,16H,4-10H2,1-3H3.
What are the key properties of tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate?
tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate has a molecular weight of 307.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate is sourced from PubChem (CID 58676250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).