2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol

C20H17F3OS2 — CID 173201305

IUPAC2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol
SMILESCc1cc(SCc2scc(-c3ccc(C(F)(F)F)cc3)c2C)ccc1O
InChIInChI=1S/C20H17F3OS2/c1-12-9-16(7-8-18(12)24)25-11-19-13(2)17(10-26-19)14-3-5-15(6-4-14)20(21,22)23/h3-10,24H,11H2,1-2H3
InChIKeyOYRVIOVKNHUYID-UHFFFAOYSA-N
MW394.48 g/mol
LogP7.05
Rot. Bonds4

About 2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol

2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol (PubChem CID 173201305) has the molecular formula C20H17F3OS2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol.

Molecular Properties

Compound Name2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol
PubChem CID173201305
Molecular FormulaC20H17F3OS2
Molecular Weight394.48 g/mol
Exact Mass394.07
IUPAC Name2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol
SMILESCc1cc(SCc2scc(-c3ccc(C(F)(F)F)cc3)c2C)ccc1O
InChIInChI=1S/C20H17F3OS2/c1-12-9-16(7-8-18(12)24)25-11-19-13(2)17(10-26-19)14-3-5-15(6-4-14)20(21,22)23/h3-10,24H,11H2,1-2H3
InChIKeyOYRVIOVKNHUYID-UHFFFAOYSA-N
XLogP7.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid
CID 160590923
5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 142277261
2-methyl-4-(trifluoromethyl)phenol;hydrochloride
CID 172689490
4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol
CID 175245928
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile
CID 142035255
4-(2,2-dimethylpropylsulfanyl)-2-methylphenol
CID 170743986
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid
CID 175188913
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol?
The IUPAC name of 2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol (CID 173201305) is 2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol.
What is the SMILES notation for 2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol?
The canonical SMILES for 2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol is Cc1cc(SCc2scc(-c3ccc(C(F)(F)F)cc3)c2C)ccc1O.
What is the InChIKey of 2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol?
The InChIKey is OYRVIOVKNHUYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3OS2/c1-12-9-16(7-8-18(12)24)25-11-19-13(2)17(10-26-19)14-3-5-15(6-4-14)20(21,22)23/h3-10,24H,11H2,1-2H3.
What are the key properties of 2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol?
2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol has a molecular weight of 394.48 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenol is sourced from PubChem (CID 173201305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).