1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol

C8H7BrF3NOS — CID 164536497

IUPAC1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol
SMILESCSc1ncc(C(O)C(F)(F)F)cc1Br
InChIInChI=1S/C8H7BrF3NOS/c1-15-7-5(9)2-4(3-13-7)6(14)8(10,11)12/h2-3,6,14H,1H3
InChIKeyVKLJEKPNRDGVKP-UHFFFAOYSA-N
MW302.12 g/mol
LogP3.16
Rot. Bonds2

About 1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol

1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol (PubChem CID 164536497) has the molecular formula C8H7BrF3NOS and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol
PubChem CID164536497
Molecular FormulaC8H7BrF3NOS
Molecular Weight302.12 g/mol
Exact Mass300.94
IUPAC Name1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol
SMILESCSc1ncc(C(O)C(F)(F)F)cc1Br
InChIInChI=1S/C8H7BrF3NOS/c1-15-7-5(9)2-4(3-13-7)6(14)8(10,11)12/h2-3,6,14H,1H3
InChIKeyVKLJEKPNRDGVKP-UHFFFAOYSA-N
XLogP3.16
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol (CID 164536497) is 1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol is CSc1ncc(C(O)C(F)(F)F)cc1Br.
What is the InChIKey of 1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol?
The InChIKey is VKLJEKPNRDGVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NOS/c1-15-7-5(9)2-4(3-13-7)6(14)8(10,11)12/h2-3,6,14H,1H3.
What are the key properties of 1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol?
1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol has a molecular weight of 302.12 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 164536497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).