tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate

C11H16ClNO2S — CID 70494675

IUPACtert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(Cl)Cc1cccs1
InChIInChI=1S/C11H16ClNO2S/c1-11(2,3)15-10(14)13-9(12)7-8-5-4-6-16-8/h4-6,9H,7H2,1-3H3,(H,13,14)
InChIKeyCIIUKNJAYHVFPI-UHFFFAOYSA-N
MW261.77 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate

tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate (PubChem CID 70494675) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
PubChem CID70494675
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Nametert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(Cl)Cc1cccs1
InChIInChI=1S/C11H16ClNO2S/c1-11(2,3)15-10(14)13-9(12)7-8-5-4-6-16-8/h4-6,9H,7H2,1-3H3,(H,13,14)
InChIKeyCIIUKNJAYHVFPI-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate
CID 70308526
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 165439016
tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 138483385
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616
tert-butyl N-(3-amino-1-oxo-1-thiophen-2-ylpropan-2-yl)carbamate
CID 67508736
tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
CID 67871332
tert-butyl N-[1-(thiophen-2-ylamino)propan-2-yl]carbamate
CID 90458389
tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate
CID 71508403
tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
CID 140616777
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid
CID 102516088
tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
CID 75586810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate?
The IUPAC name of tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate (CID 70494675) is tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate?
The canonical SMILES for tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate is CC(C)(C)OC(=O)NC(Cl)Cc1cccs1.
What is the InChIKey of tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate?
The InChIKey is CIIUKNJAYHVFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-11(2,3)15-10(14)13-9(12)7-8-5-4-6-16-8/h4-6,9H,7H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate?
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate has a molecular weight of 261.77 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate is sourced from PubChem (CID 70494675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).