1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene

C10H11F3OS — CID 146722798

IUPAC1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene
SMILESCSCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C10H11F3OS/c1-15-6-8-3-2-4-9(5-8)14-7-10(11,12)13/h2-5H,6-7H2,1H3
InChIKeyRFHUUPCFEPRJOF-UHFFFAOYSA-N
MW236.26 g/mol
LogP3.49
Rot. Bonds4

About 1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene

1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene (PubChem CID 146722798) has the molecular formula C10H11F3OS and a molecular weight of 236.26 g/mol. Its IUPAC name is 1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene
PubChem CID146722798
Molecular FormulaC10H11F3OS
Molecular Weight236.26 g/mol
Exact Mass236.05
IUPAC Name1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene
SMILESCSCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C10H11F3OS/c1-15-6-8-3-2-4-9(5-8)14-7-10(11,12)13/h2-5H,6-7H2,1H3
InChIKeyRFHUUPCFEPRJOF-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride
CID 131887014
1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
CID 54929405
5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 47066323
methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 138985988
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile
CID 60541501
4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 78875500
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 52709513
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
2-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethanol
CID 111421772
[(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate
CID 97325371
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111609693
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene (CID 146722798) is 1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene is CSCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is RFHUUPCFEPRJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3OS/c1-15-6-8-3-2-4-9(5-8)14-7-10(11,12)13/h2-5H,6-7H2,1H3.
What are the key properties of 1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene?
1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 236.26 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 146722798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).