(5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone

C8H4Cl4O2S — CID 840272

IUPAC(5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone
SMILESO=C(c1ccc(Cl)s1)[C@@H]1O[C@@H]1C(Cl)(Cl)Cl
InChIInChI=1S/C8H4Cl4O2S/c9-4-2-1-3(15-4)5(13)6-7(14-6)8(10,11)12/h1-2,6-7H/t6-,7-/m0/s1
InChIKeyDOYFRJYTPOFEQR-BQBZGAKWSA-N
MW306.00 g/mol
LogP3.72
Rot. Bonds2

About (5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone

(5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone (PubChem CID 840272) has the molecular formula C8H4Cl4O2S and a molecular weight of 306.00 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone
PubChem CID840272
Molecular FormulaC8H4Cl4O2S
Molecular Weight306.00 g/mol
Exact Mass303.87
IUPAC Name(5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone
SMILESO=C(c1ccc(Cl)s1)[C@@H]1O[C@@H]1C(Cl)(Cl)Cl
InChIInChI=1S/C8H4Cl4O2S/c9-4-2-1-3(15-4)5(13)6-7(14-6)8(10,11)12/h1-2,6-7H/t6-,7-/m0/s1
InChIKeyDOYFRJYTPOFEQR-BQBZGAKWSA-N
XLogP3.72
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.00
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-1-(5-chlorothiophen-2-yl)ethanone
CID 131075408
2-(5-chlorothiophene-2-carbonyl)-1,3-oxazolidine-5-carboxylic acid
CID 141098610
5-chlorothiophene-2-carbonyl fluoride
CID 119084238
(5-chlorothiophen-2-yl)-(oxan-2-yl)methanone
CID 62213512
2,3-dichloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 82117947
2-chloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 18409467
(5-chlorothiophen-2-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone
CID 115814054
methyl 2-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carboxylate
CID 10060402
3-amino-1-(5-chlorothiophen-2-yl)-2,2,3-trimethylbutan-1-one
CID 116573539
2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid
CID 116920482
2-azabicyclo[2.1.1]hexan-5-yl-(5-chlorothiophen-2-yl)methanone
CID 130986231
(5-chlorothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 25237037

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone (CID 840272) is (5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone is O=C(c1ccc(Cl)s1)[C@@H]1O[C@@H]1C(Cl)(Cl)Cl.
What is the InChIKey of (5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone?
The InChIKey is DOYFRJYTPOFEQR-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H4Cl4O2S/c9-4-2-1-3(15-4)5(13)6-7(14-6)8(10,11)12/h1-2,6-7H/t6-,7-/m0/s1.
What are the key properties of (5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone?
(5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone has a molecular weight of 306.00 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[(2R,3S)-3-(trichloromethyl)oxiran-2-yl]methanone is sourced from PubChem (CID 840272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).