2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine

C15H16F3NO2S — CID 141290682

IUPAC2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)[C@@H]1C=CC=CC1
InChIInChI=1S/C15H16F3NO2S/c1-11-13(9-22(20)12-5-3-2-4-6-12)19-8-7-14(11)21-10-15(16,17)18/h2-5,7-8,12H,6,9-10H2,1H3/t12-,22?/m1/s1
InChIKeyGXTVXNSUKQIUEY-PMOHQLOOSA-N
MW331.36 g/mol
LogP3.46
Rot. Bonds5

About 2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine

2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine (PubChem CID 141290682) has the molecular formula C15H16F3NO2S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine.

Molecular Properties

Compound Name2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine
PubChem CID141290682
Molecular FormulaC15H16F3NO2S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC Name2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)[C@@H]1C=CC=CC1
InChIInChI=1S/C15H16F3NO2S/c1-11-13(9-22(20)12-5-3-2-4-6-12)19-8-7-14(11)21-10-15(16,17)18/h2-5,7-8,12H,6,9-10H2,1H3/t12-,22?/m1/s1
InChIKeyGXTVXNSUKQIUEY-PMOHQLOOSA-N
XLogP3.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine?
The IUPAC name of 2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine (CID 141290682) is 2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine.
What is the SMILES notation for 2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine?
The canonical SMILES for 2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine is Cc1c(OCC(F)(F)F)ccnc1CS(=O)[C@@H]1C=CC=CC1.
What is the InChIKey of 2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine?
The InChIKey is GXTVXNSUKQIUEY-PMOHQLOOSA-N. The full InChI is InChI=1S/C15H16F3NO2S/c1-11-13(9-22(20)12-5-3-2-4-6-12)19-8-7-14(11)21-10-15(16,17)18/h2-5,7-8,12H,6,9-10H2,1H3/t12-,22?/m1/s1.
What are the key properties of 2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine?
2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine has a molecular weight of 331.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine is sourced from PubChem (CID 141290682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).