4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol

C16H13F3OS2 — CID 135013380

IUPAC4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol
SMILESOC1(C(F)(F)F)CC(Sc2ccccc2)c2ccccc2S1
InChIInChI=1S/C16H13F3OS2/c17-16(18,19)15(20)10-14(21-11-6-2-1-3-7-11)12-8-4-5-9-13(12)22-15/h1-9,14,20H,10H2
InChIKeyPPMPMYBNQAYWFZ-UHFFFAOYSA-N
MW342.41 g/mol
LogP5.27
Rot. Bonds2

About 4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol

4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol (PubChem CID 135013380) has the molecular formula C16H13F3OS2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol.

Molecular Properties

Compound Name4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol
PubChem CID135013380
Molecular FormulaC16H13F3OS2
Molecular Weight342.41 g/mol
Exact Mass342.04
IUPAC Name4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol
SMILESOC1(C(F)(F)F)CC(Sc2ccccc2)c2ccccc2S1
InChIInChI=1S/C16H13F3OS2/c17-16(18,19)15(20)10-14(21-11-6-2-1-3-7-11)12-8-4-5-9-13(12)22-15/h1-9,14,20H,10H2
InChIKeyPPMPMYBNQAYWFZ-UHFFFAOYSA-N
XLogP5.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.41
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol?
The IUPAC name of 4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol (CID 135013380) is 4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol.
What is the SMILES notation for 4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol?
The canonical SMILES for 4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol is OC1(C(F)(F)F)CC(Sc2ccccc2)c2ccccc2S1.
What is the InChIKey of 4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol?
The InChIKey is PPMPMYBNQAYWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3OS2/c17-16(18,19)15(20)10-14(21-11-6-2-1-3-7-11)12-8-4-5-9-13(12)22-15/h1-9,14,20H,10H2.
What are the key properties of 4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol?
4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol has a molecular weight of 342.41 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol is sourced from PubChem (CID 135013380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).