2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate

C11H14Cl3NO3S — CID 91317945

IUPAC2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate
SMILESCN(CC[C@H](O)c1cccs1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO3S/c1-15(10(17)18-7-11(12,13)14)5-4-8(16)9-3-2-6-19-9/h2-3,6,8,16H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyAECPEFOQTVFXKC-QMMMGPOBSA-N
MW346.66 g/mol
LogP3.61
Rot. Bonds5

About 2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate

2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate (PubChem CID 91317945) has the molecular formula C11H14Cl3NO3S and a molecular weight of 346.66 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate
PubChem CID91317945
Molecular FormulaC11H14Cl3NO3S
Molecular Weight346.66 g/mol
Exact Mass344.98
IUPAC Name2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate
SMILESCN(CC[C@H](O)c1cccs1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO3S/c1-15(10(17)18-7-11(12,13)14)5-4-8(16)9-3-2-6-19-9/h2-3,6,8,16H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyAECPEFOQTVFXKC-QMMMGPOBSA-N
XLogP3.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.66
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide
CID 23069586
N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide
CID 169444537
(1R)-3-[benzyl(methyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 69048767
3-[benzyl(methyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 42867669
N-(2-hydroxy-2-thiophen-2-ylethyl)-N-methylacetamide
CID 110663586
(3R)-3-hydroxy-N,N-dimethyl-3-thiophen-2-ylpropanamide
CID 141411439
ethyl N-(3-hydroxy-3-phenylpropyl)-N-methylcarbamate
CID 19753336
N-(2-hydroxy-2-thiophen-2-ylethyl)-N-methylbutanamide
CID 110663588
3-[methyl(propa-1,2-dienyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 91255873
tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate
CID 138724165
N-(2-hydroxy-2-thiophen-2-ylethyl)-N-methylthiophene-2-carboxamide
CID 110663600
3-tert-butyl-1-(2-hydroxy-2-thiophen-2-ylethyl)-1-methylurea
CID 110663757

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate (CID 91317945) is 2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate is CN(CC[C@H](O)c1cccs1)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate?
The InChIKey is AECPEFOQTVFXKC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14Cl3NO3S/c1-15(10(17)18-7-11(12,13)14)5-4-8(16)9-3-2-6-19-9/h2-3,6,8,16H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate?
2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate has a molecular weight of 346.66 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate is sourced from PubChem (CID 91317945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).