[(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone

C19H17F3O3S — CID 146163320

IUPAC[(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(C)C(F)(F)F)cc1
InChIInChI=1S/C19H17F3O3S/c1-18(19(20,21)22)15(16(23)11-7-9-12(25-2)10-8-11)17(24)13-5-3-4-6-14(13)26-18/h3-10,15,17,24H,1-2H3/t15-,17+,18-/m1/s1
InChIKeyKDLIPUBOQNXIPV-BPQIPLTHSA-N
MW382.40 g/mol
LogP4.65
Rot. Bonds3

About [(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone

[(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 146163320) has the molecular formula C19H17F3O3S and a molecular weight of 382.40 g/mol. Its IUPAC name is [(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
PubChem CID146163320
Molecular FormulaC19H17F3O3S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Name[(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(C)C(F)(F)F)cc1
InChIInChI=1S/C19H17F3O3S/c1-18(19(20,21)22)15(16(23)11-7-9-12(25-2)10-8-11)17(24)13-5-3-4-6-14(13)26-18/h3-10,15,17,24H,1-2H3/t15-,17+,18-/m1/s1
InChIKeyKDLIPUBOQNXIPV-BPQIPLTHSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3Z)-6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one
CID 5703551
6-Fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one
CID 2741209
4'-Methoxy-alpha,alpha-difluoro-beta-hydroxy-beta-phenylpropiophenone
CID 11231640
3-methoxy-9H-thioxanthen-9-one
CID 4086611
(3R)-2,2-difluoro-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 134948108
[(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163300
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163307
[(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163312
[(2S,3S,4R)-4-hydroxy-2-(3-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163313
[(2S,3S,4R)-2-(4-chlorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163314
[(2S,3S,4R)-2-(4-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163315
[(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163316

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (CID 146163320) is [(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(C)C(F)(F)F)cc1.
What is the InChIKey of [(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is KDLIPUBOQNXIPV-BPQIPLTHSA-N. The full InChI is InChI=1S/C19H17F3O3S/c1-18(19(20,21)22)15(16(23)11-7-9-12(25-2)10-8-11)17(24)13-5-3-4-6-14(13)26-18/h3-10,15,17,24H,1-2H3/t15-,17+,18-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
[(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 382.40 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 146163320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).