(2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene

C9H9F3OS — CID 11276083

IUPAC(2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene
SMILESCOC(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H9F3OS/c1-13-8(9(10,11)12)14-7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyXAOYCHNDIMDRNH-UHFFFAOYSA-N
MW222.23 g/mol
LogP3.31
Rot. Bonds3

About (2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene

(2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene (PubChem CID 11276083) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene
PubChem CID11276083
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name(2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene
SMILESCOC(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H9F3OS/c1-13-8(9(10,11)12)14-7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyXAOYCHNDIMDRNH-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene
CID 12567444
dimethoxymethylsulfanylbenzene;ethane
CID 90710685
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
[(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate
CID 138970977
methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate
CID 84820303
4,4,4-trifluoro-3-phenylsulfanylbutan-1-ol
CID 102489892
(2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene
CID 15639803
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
(1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene
CID 101153777
methoxymethane;phenylsulfanylbenzene
CID 175087336
bis(trifluoromethylsulfonyl)methylsulfanylbenzene
CID 162538123

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene?
The IUPAC name of (2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene (CID 11276083) is (2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene.
What is the SMILES notation for (2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene?
The canonical SMILES for (2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene is COC(Sc1ccccc1)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene?
The InChIKey is XAOYCHNDIMDRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3OS/c1-13-8(9(10,11)12)14-7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of (2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene?
(2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene has a molecular weight of 222.23 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene is sourced from PubChem (CID 11276083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).