(2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene

C8H6ClF3S — CID 15639803

IUPAC(2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene
SMILESFC(Sc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C8H6ClF3S/c9-8(11,12)7(10)13-6-4-2-1-3-5-6/h1-5,7H
InChIKeyFOPXMLBPDYVMSO-UHFFFAOYSA-N
MW226.65 g/mol
LogP3.91
Rot. Bonds3

About (2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene

(2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene (PubChem CID 15639803) has the molecular formula C8H6ClF3S and a molecular weight of 226.65 g/mol. Its IUPAC name is (2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene.

Molecular Properties

Compound Name(2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene
PubChem CID15639803
Molecular FormulaC8H6ClF3S
Molecular Weight226.65 g/mol
Exact Mass225.98
IUPAC Name(2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene
SMILESFC(Sc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C8H6ClF3S/c9-8(11,12)7(10)13-6-4-2-1-3-5-6/h1-5,7H
InChIKeyFOPXMLBPDYVMSO-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.65
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene
CID 101153777
1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene
CID 12567444
1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene
CID 14604424
1,2,2-trichloropropylsulfanylbenzene
CID 13419822
(2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083
bis(trifluoromethylsulfonyl)methylsulfanylbenzene
CID 162538123
1-chloro-4-[fluoro(phenylsulfanyl)methyl]benzene
CID 10944930
1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene
CID 11151555
4,4,4-trifluoro-3-phenylsulfanylbutan-1-ol
CID 102489892
[chloro(phenyl)methyl]sulfanylbenzene
CID 12914700
(2,2-dichloro-1,3,3,3-tetrafluoropropyl)benzene
CID 14687264
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene?
The IUPAC name of (2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene (CID 15639803) is (2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene.
What is the SMILES notation for (2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene?
The canonical SMILES for (2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene is FC(Sc1ccccc1)C(F)(F)Cl.
What is the InChIKey of (2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene?
The InChIKey is FOPXMLBPDYVMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3S/c9-8(11,12)7(10)13-6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of (2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene?
(2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene has a molecular weight of 226.65 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene is sourced from PubChem (CID 15639803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).