2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol

C17H18F3NO3S2 — CID 15887878

IUPAC2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol
SMILESCC(C)(O)CSc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18F3NO3S2/c1-16(2,22)10-25-15-14(8-12(9-21-15)17(18,19)20)11-4-6-13(7-5-11)26(3,23)24/h4-9,22H,10H2,1-3H3
InChIKeyDHNTZEYGEFMOTJ-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.03
Rot. Bonds5

About 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol

2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol (PubChem CID 15887878) has the molecular formula C17H18F3NO3S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol
PubChem CID15887878
Molecular FormulaC17H18F3NO3S2
Molecular Weight405.46 g/mol
Exact Mass405.07
IUPAC Name2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol
SMILESCC(C)(O)CSc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18F3NO3S2/c1-16(2,22)10-25-15-14(8-12(9-21-15)17(18,19)20)11-4-6-13(7-5-11)26(3,23)24/h4-9,22H,10H2,1-3H3
InChIKeyDHNTZEYGEFMOTJ-UHFFFAOYSA-N
XLogP4.03
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol?
The IUPAC name of 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol (CID 15887878) is 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol is CC(C)(O)CSc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol?
The InChIKey is DHNTZEYGEFMOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3S2/c1-16(2,22)10-25-15-14(8-12(9-21-15)17(18,19)20)11-4-6-13(7-5-11)26(3,23)24/h4-9,22H,10H2,1-3H3.
What are the key properties of 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol?
2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol has a molecular weight of 405.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol is sourced from PubChem (CID 15887878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).