tert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate

C17H28ClNO2S — CID 171661736

IUPACtert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate
SMILESCCCCCCC(CNC(=O)OC(C)(C)C)c1ccc(Cl)s1
InChIInChI=1S/C17H28ClNO2S/c1-5-6-7-8-9-13(14-10-11-15(18)22-14)12-19-16(20)21-17(2,3)4/h10-11,13H,5-9,12H2,1-4H3,(H,19,20)
InChIKeyHVLJSLSOSAENKM-UHFFFAOYSA-N
MW345.94 g/mol
LogP5.98
Rot. Bonds8

About tert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate

tert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate (PubChem CID 171661736) has the molecular formula C17H28ClNO2S and a molecular weight of 345.94 g/mol. Its IUPAC name is tert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate
PubChem CID171661736
Molecular FormulaC17H28ClNO2S
Molecular Weight345.94 g/mol
Exact Mass345.15
IUPAC Nametert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate
SMILESCCCCCCC(CNC(=O)OC(C)(C)C)c1ccc(Cl)s1
InChIInChI=1S/C17H28ClNO2S/c1-5-6-7-8-9-13(14-10-11-15(18)22-14)12-19-16(20)21-17(2,3)4/h10-11,13H,5-9,12H2,1-4H3,(H,19,20)
InChIKeyHVLJSLSOSAENKM-UHFFFAOYSA-N
XLogP5.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.94
LogP ≤ 55.98
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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Related Compounds

2-t-Butoxycarbonylamino-1-chloro-1-(2-thienyl)ethane
CID 13854070
tert-butyl (((1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)methyl)carbamate
CID 171661746
tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 23203035
tert-butyl N-[(1R,2S)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 53669191
tert-butyl N-(3-phenyl-2-thiophen-3-ylpropyl)carbamate
CID 57088492
tert-butyl N-[(2S)-3-methyl-1-thiophen-2-ylbutan-2-yl]carbamate
CID 57580289
tert-butyl N-[3-(5-chlorothiophen-2-yl)-2-oxopropyl]carbamate
CID 57822666
tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate
CID 57984188
tert-butyl N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]carbamate
CID 57984943
tert-butyl N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]carbamate
CID 57985528
tert-butyl N-[(5-chlorothiophen-2-yl)methyl]carbamate
CID 63788501
tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 67651729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate (CID 171661736) is tert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate is CCCCCCC(CNC(=O)OC(C)(C)C)c1ccc(Cl)s1.
What is the InChIKey of tert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate?
The InChIKey is HVLJSLSOSAENKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2S/c1-5-6-7-8-9-13(14-10-11-15(18)22-14)12-19-16(20)21-17(2,3)4/h10-11,13H,5-9,12H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate?
tert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate has a molecular weight of 345.94 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-chlorothiophen-2-yl)octyl]carbamate is sourced from PubChem (CID 171661736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).