1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone

C18H15F3O2S — CID 146163310

IUPAC1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H15F3O2S/c1-11(22)15-16(23)13-9-5-6-10-14(13)24-17(15,18(19,20)21)12-7-3-2-4-8-12/h2-10,15-16,23H,1H3/t15-,16+,17-/m1/s1
InChIKeyCDKDCPZUGIJEJK-IXDOHACOSA-N
MW352.38 g/mol
LogP4.49
Rot. Bonds2

About 1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone

1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone (PubChem CID 146163310) has the molecular formula C18H15F3O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone
PubChem CID146163310
Molecular FormulaC18H15F3O2S
Molecular Weight352.38 g/mol
Exact Mass352.07
IUPAC Name1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H15F3O2S/c1-11(22)15-16(23)13-9-5-6-10-14(13)24-17(15,18(19,20)21)12-7-3-2-4-8-12/h2-10,15-16,23H,1H3/t15-,16+,17-/m1/s1
InChIKeyCDKDCPZUGIJEJK-IXDOHACOSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone (CID 146163310) is 1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone is CC(=O)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone?
The InChIKey is CDKDCPZUGIJEJK-IXDOHACOSA-N. The full InChI is InChI=1S/C18H15F3O2S/c1-11(22)15-16(23)13-9-5-6-10-14(13)24-17(15,18(19,20)21)12-7-3-2-4-8-12/h2-10,15-16,23H,1H3/t15-,16+,17-/m1/s1.
What are the key properties of 1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone?
1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone has a molecular weight of 352.38 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone is sourced from PubChem (CID 146163310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).