5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol

C20H15ClF3NOS — CID 174468712

IUPAC5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol
SMILESCc1cc(SCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)c(Cl)cc1O
InChIInChI=1S/C20H15ClF3NOS/c1-12-8-19(16(21)9-18(12)26)27-11-13-2-4-14(5-3-13)17-7-6-15(10-25-17)20(22,23)24/h2-10,26H,11H2,1H3
InChIKeyIIHCRURFBZHMNL-UHFFFAOYSA-N
MW409.86 g/mol
LogP6.73
Rot. Bonds4

About 5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol

5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol (PubChem CID 174468712) has the molecular formula C20H15ClF3NOS and a molecular weight of 409.86 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol.

Molecular Properties

Compound Name5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol
PubChem CID174468712
Molecular FormulaC20H15ClF3NOS
Molecular Weight409.86 g/mol
Exact Mass409.05
IUPAC Name5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol
SMILESCc1cc(SCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)c(Cl)cc1O
InChIInChI=1S/C20H15ClF3NOS/c1-12-8-19(16(21)9-18(12)26)27-11-13-2-4-14(5-3-13)17-7-6-15(10-25-17)20(22,23)24/h2-10,26H,11H2,1H3
InChIKeyIIHCRURFBZHMNL-UHFFFAOYSA-N
XLogP6.73
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.86
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol?
The IUPAC name of 5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol (CID 174468712) is 5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol.
What is the SMILES notation for 5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol?
The canonical SMILES for 5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol is Cc1cc(SCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)c(Cl)cc1O.
What is the InChIKey of 5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol?
The InChIKey is IIHCRURFBZHMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NOS/c1-12-8-19(16(21)9-18(12)26)27-11-13-2-4-14(5-3-13)17-7-6-15(10-25-17)20(22,23)24/h2-10,26H,11H2,1H3.
What are the key properties of 5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol?
5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol has a molecular weight of 409.86 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol is sourced from PubChem (CID 174468712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).