ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate

C11H11Cl4NO2S — CID 3089950

IUPACethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
SMILESCCOC(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl4NO2S/c1-2-18-10(17)16-9(11(13,14)15)19-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H,16,17)
InChIKeyDPSNCVXUBMQVHE-UHFFFAOYSA-N
MW363.09 g/mol
LogP4.87
Rot. Bonds4

About ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate

ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate (PubChem CID 3089950) has the molecular formula C11H11Cl4NO2S and a molecular weight of 363.09 g/mol. Its IUPAC name is ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
PubChem CID3089950
Molecular FormulaC11H11Cl4NO2S
Molecular Weight363.09 g/mol
Exact Mass360.93
IUPAC Nameethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
SMILESCCOC(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl4NO2S/c1-2-18-10(17)16-9(11(13,14)15)19-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H,16,17)
InChIKeyDPSNCVXUBMQVHE-UHFFFAOYSA-N
XLogP4.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide
CID 2302472
4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
CID 2252645
ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate
CID 2132794
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
4-chloro-N-[(1R)-2,2,2-trichloro-1-phenylsulfanylethyl]benzamide
CID 7038102
ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate
CID 3823164
ethyl N-[(1R)-2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]carbamate
CID 34256262
S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate
CID 44786771
ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
CID 10337847
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate
CID 5061853
methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 786389

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate?
The IUPAC name of ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate (CID 3089950) is ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate.
What is the SMILES notation for ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate?
The canonical SMILES for ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate is CCOC(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate?
The InChIKey is DPSNCVXUBMQVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl4NO2S/c1-2-18-10(17)16-9(11(13,14)15)19-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H,16,17).
What are the key properties of ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate?
ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate has a molecular weight of 363.09 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate is sourced from PubChem (CID 3089950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).