(4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one

C19H19NO3S — CID 42599033

IUPAC(4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one
SMILESCc1ccc([S@](=O)C[C@@]2(O)C=CC(=O)C[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C19H19NO3S/c1-14-4-6-17(7-5-14)24(23)13-19(22)9-8-16(21)11-18(19)15-3-2-10-20-12-15/h2-10,12,18,22H,11,13H2,1H3/t18-,19+,24-/m1/s1
InChIKeyVHMMHDACHZBOCL-YDIMBITNSA-N
MW341.43 g/mol
LogP2.54
Rot. Bonds4

About (4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one

(4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one (PubChem CID 42599033) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is (4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one
PubChem CID42599033
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name(4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one
SMILESCc1ccc([S@](=O)C[C@@]2(O)C=CC(=O)C[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C19H19NO3S/c1-14-4-6-17(7-5-14)24(23)13-19(22)9-8-16(21)11-18(19)15-3-2-10-20-12-15/h2-10,12,18,22H,11,13H2,1H3/t18-,19+,24-/m1/s1
InChIKeyVHMMHDACHZBOCL-YDIMBITNSA-N
XLogP2.54
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-(4-methylphenyl)sulfinylpyridine
CID 10512966
4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
CID 85196809
CID 87171293
CID 87171293
1-methyl-2,6-dipyridin-3-ylpiperidin-4-one
CID 67052519
4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one
CID 165497054
4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
CID 102209331
(2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 102024757
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate
CID 99735408
6-pyridin-3-yldiazinan-3-one
CID 20559353
3-[(2S)-aziridin-2-yl]pyridine
CID 55263397
(3R,4R)-3-fluoro-1-(5-methylpyrimidin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 166313618
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one?
The IUPAC name of (4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one (CID 42599033) is (4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one is Cc1ccc([S@](=O)C[C@@]2(O)C=CC(=O)C[C@@H]2c2cccnc2)cc1.
What is the InChIKey of (4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one?
The InChIKey is VHMMHDACHZBOCL-YDIMBITNSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-14-4-6-17(7-5-14)24(23)13-19(22)9-8-16(21)11-18(19)15-3-2-10-20-12-15/h2-10,12,18,22H,11,13H2,1H3/t18-,19+,24-/m1/s1.
What are the key properties of (4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one?
(4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one has a molecular weight of 341.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one is sourced from PubChem (CID 42599033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).