2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene

C35H35F3N2OS2 — CID 157417770

IUPAC2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene
SMILESCc1ccc(OCC(F)(F)F)cc1.Cc1ccc(SCc2ccccn2)cc1.Cc1ccc(SCc2ccncc2)cc1
InChIInChI=1S/2C13H13NS.C9H9F3O/c1-11-2-4-13(5-3-11)15-10-12-6-8-14-9-7-12;1-11-5-7-13(8-6-11)15-10-12-4-2-3-9-14-12;1-7-2-4-8(5-3-7)13-6-9(10,11)12/h2*2-9H,10H2,1H3;2-5H,6H2,1H3
InChIKeyBPAZOGBEVVFBOB-UHFFFAOYSA-N
MW620.81 g/mol
LogP10.30
Rot. Bonds8

About 2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene

2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene (PubChem CID 157417770) has the molecular formula C35H35F3N2OS2 and a molecular weight of 620.81 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene
PubChem CID157417770
Molecular FormulaC35H35F3N2OS2
Molecular Weight620.81 g/mol
Exact Mass620.21
IUPAC Name2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene
SMILESCc1ccc(OCC(F)(F)F)cc1.Cc1ccc(SCc2ccccn2)cc1.Cc1ccc(SCc2ccncc2)cc1
InChIInChI=1S/2C13H13NS.C9H9F3O/c1-11-2-4-13(5-3-11)15-10-12-6-8-14-9-7-12;1-11-5-7-13(8-6-11)15-10-12-4-2-3-9-14-12;1-7-2-4-8(5-3-7)13-6-9(10,11)12/h2*2-9H,10H2,1H3;2-5H,6H2,1H3
InChIKeyBPAZOGBEVVFBOB-UHFFFAOYSA-N
XLogP10.30
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene (CID 157417770) is 2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene is Cc1ccc(OCC(F)(F)F)cc1.Cc1ccc(SCc2ccccn2)cc1.Cc1ccc(SCc2ccncc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is BPAZOGBEVVFBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13NS.C9H9F3O/c1-11-2-4-13(5-3-11)15-10-12-6-8-14-9-7-12;1-11-5-7-13(8-6-11)15-10-12-4-2-3-9-14-12;1-7-2-4-8(5-3-7)13-6-9(10,11)12/h2*2-9H,10H2,1H3;2-5H,6H2,1H3.
What are the key properties of 2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene?
2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 620.81 g/mol, XLogP of 10.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 157417770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).