4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol

C16H14F3OS2+ — CID 135013382

IUPAC4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol
SMILESOC1(C(F)(F)F)CC(Sc2ccccc2)C2C=CC=CC2=[S+]1
InChIInChI=1S/C16H14F3OS2/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/h1-9,12,14,20H,10H2/q+1
InChIKeyLFZKVIHWLWSENW-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.80
Rot. Bonds2

About 4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol

4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol (PubChem CID 135013382) has the molecular formula C16H14F3OS2+ and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol.

Molecular Properties

Compound Name4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol
PubChem CID135013382
Molecular FormulaC16H14F3OS2+
Molecular Weight343.42 g/mol
Exact Mass343.04
IUPAC Name4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol
SMILESOC1(C(F)(F)F)CC(Sc2ccccc2)C2C=CC=CC2=[S+]1
InChIInChI=1S/C16H14F3OS2/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/h1-9,12,14,20H,10H2/q+1
InChIKeyLFZKVIHWLWSENW-UHFFFAOYSA-N
XLogP3.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Phenylthio)methyl]cyclohexanol
CID 329393
4-Phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-2-ol
CID 135013380
1-[Difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol
CID 11230657
5-[4-(Trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol
CID 134170685
2-Prop-1-en-2-yl-5-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-ol
CID 144483862
1-[Bis(phenylsulfanyl)methyl]cyclohexan-1-ol
CID 12236124
1-(1,1-Difluoro-2-phenylsulfanylprop-2-enyl)cyclohexan-1-ol
CID 10826927
(2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol
CID 10892511
1-(1,1,2,2-Tetrafluoro-2-phenylsulfanylethyl)cyclohexan-1-ol
CID 54771880
1-{[(4-Fluorophenyl)sulfanyl]methyl}cyclohexan-1-ol
CID 61518419
1-[(3,4-Difluorophenyl)sulfanylmethyl]cyclohexan-1-ol
CID 61518424
1-[(2-Fluorophenyl)sulfanylmethyl]cyclohexan-1-ol
CID 61518461

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol?
The IUPAC name of 4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol (CID 135013382) is 4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol.
What is the SMILES notation for 4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol?
The canonical SMILES for 4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol is OC1(C(F)(F)F)CC(Sc2ccccc2)C2C=CC=CC2=[S+]1.
What is the InChIKey of 4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol?
The InChIKey is LFZKVIHWLWSENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3OS2/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/h1-9,12,14,20H,10H2/q+1.
What are the key properties of 4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol?
4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol has a molecular weight of 343.42 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol is sourced from PubChem (CID 135013382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).