tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate

C13H17NO2S5 — CID 10091137

IUPACtert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc2c1SSSSS2
InChIInChI=1S/C13H17NO2S5/c1-13(2,3)16-12(15)14-8-7-9-5-4-6-10-11(9)18-20-21-19-17-10/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyVJBIXTRXMXYJOW-UHFFFAOYSA-N
MW379.62 g/mol
LogP5.81
Rot. Bonds3

About tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate

tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate (PubChem CID 10091137) has the molecular formula C13H17NO2S5 and a molecular weight of 379.62 g/mol. Its IUPAC name is tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate
PubChem CID10091137
Molecular FormulaC13H17NO2S5
Molecular Weight379.62 g/mol
Exact Mass378.99
IUPAC Nametert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc2c1SSSSS2
InChIInChI=1S/C13H17NO2S5/c1-13(2,3)16-12(15)14-8-7-9-5-4-6-10-11(9)18-20-21-19-17-10/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyVJBIXTRXMXYJOW-UHFFFAOYSA-N
XLogP5.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.62
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate (CID 10091137) is tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cccc2c1SSSSS2.
What is the InChIKey of tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate?
The InChIKey is VJBIXTRXMXYJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S5/c1-13(2,3)16-12(15)14-8-7-9-5-4-6-10-11(9)18-20-21-19-17-10/h4-6H,7-8H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate?
tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate has a molecular weight of 379.62 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate is sourced from PubChem (CID 10091137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).