4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol

C13H9F3OS2 — CID 177164291

IUPAC4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol
SMILESFC(F)(F)Oc1ccc(Sc2ccc(S)cc2)cc1
InChIInChI=1S/C13H9F3OS2/c14-13(15,16)17-9-1-5-11(6-2-9)19-12-7-3-10(18)4-8-12/h1-8,18H
InChIKeyISRZMRLUKJPLGJ-UHFFFAOYSA-N
MW302.34 g/mol
LogP5.03
Rot. Bonds3

About 4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol

4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol (PubChem CID 177164291) has the molecular formula C13H9F3OS2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol.

Molecular Properties

Compound Name4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol
PubChem CID177164291
Molecular FormulaC13H9F3OS2
Molecular Weight302.34 g/mol
Exact Mass302.00
IUPAC Name4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol
SMILESFC(F)(F)Oc1ccc(Sc2ccc(S)cc2)cc1
InChIInChI=1S/C13H9F3OS2/c14-13(15,16)17-9-1-5-11(6-2-9)19-12-7-3-10(18)4-8-12/h1-8,18H
InChIKeyISRZMRLUKJPLGJ-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.34
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol
CID 101200718
1-(disulfanyl)-4-(trifluoromethoxy)benzene
CID 87458769
1-(trifluoromethoxy)-4-[[4-(trifluoromethoxy)phenyl]disulfanyl]benzene
CID 86088132
S-[4-(trifluoromethoxy)phenyl]thiohydroxylamine
CID 87768766
[4-(trifluoromethoxy)phenyl]phosphane;hydrochloride
CID 171933025
1-[(2-methylpropan-2-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzene
CID 126746102
4-sulfanyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 107020507
3,5-bis(trifluoromethoxy)benzenethiol
CID 87333511
fluoro 2-[4-(trifluoromethoxy)phenyl]sulfanylbenzoate
CID 69186950
3-[4-(trifluoromethoxy)phenyl]sulfanyl-1H-indole
CID 102584538
trifluoromethoxybenzene
CID 157402708
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol?
The IUPAC name of 4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol (CID 177164291) is 4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol.
What is the SMILES notation for 4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol?
The canonical SMILES for 4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol is FC(F)(F)Oc1ccc(Sc2ccc(S)cc2)cc1.
What is the InChIKey of 4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol?
The InChIKey is ISRZMRLUKJPLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3OS2/c14-13(15,16)17-9-1-5-11(6-2-9)19-12-7-3-10(18)4-8-12/h1-8,18H.
What are the key properties of 4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol?
4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol has a molecular weight of 302.34 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol is sourced from PubChem (CID 177164291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).