(3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C13H12F3NOS — CID 107036318

IUPAC(3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1cccc(S)c1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H12F3NOS/c14-13(15,16)10-4-6-17(7-5-10)12(18)9-2-1-3-11(19)8-9/h1-4,8,19H,5-7H2
InChIKeyGHDGKZPOWQALKH-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.31
Rot. Bonds1

About (3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 107036318) has the molecular formula C13H12F3NOS and a molecular weight of 287.31 g/mol. Its IUPAC name is (3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID107036318
Molecular FormulaC13H12F3NOS
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name(3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1cccc(S)c1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H12F3NOS/c14-13(15,16)10-4-6-17(7-5-10)12(18)9-2-1-3-11(19)8-9/h1-4,8,19H,5-7H2
InChIKeyGHDGKZPOWQALKH-UHFFFAOYSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-amino-4-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489206
[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 115772196
(4-amino-3-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489265
1H-indazol-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114490507
(3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 113340778
3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
CID 113352939
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 115772185
(4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone
CID 107028906
(3-amino-5-methoxyphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489257
(2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489305
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
(4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489307

Frequently Asked Questions

What is the IUPAC name of (3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 107036318) is (3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is O=C(c1cccc(S)c1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is GHDGKZPOWQALKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NOS/c14-13(15,16)10-4-6-17(7-5-10)12(18)9-2-1-3-11(19)8-9/h1-4,8,19H,5-7H2.
What are the key properties of (3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 287.31 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 107036318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).