[4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione

C20H16F6S6 — CID 101464132

IUPAC[4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione
SMILESFC(F)(F)c1ccc(CSC(=S)SCCSC(=S)SCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H16F6S6/c21-19(22,23)15-5-1-13(2-6-15)11-31-17(27)29-9-10-30-18(28)32-12-14-3-7-16(8-4-14)20(24,25)26/h1-8H,9-12H2
InChIKeyQRHKXFMBRJRISN-UHFFFAOYSA-N
MW562.74 g/mol
LogP8.93
Rot. Bonds7

About [4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione

[4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione (PubChem CID 101464132) has the molecular formula C20H16F6S6 and a molecular weight of 562.74 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione
PubChem CID101464132
Molecular FormulaC20H16F6S6
Molecular Weight562.74 g/mol
Exact Mass561.95
IUPAC Name[4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione
SMILESFC(F)(F)c1ccc(CSC(=S)SCCSC(=S)SCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H16F6S6/c21-19(22,23)15-5-1-13(2-6-15)11-31-17(27)29-9-10-30-18(28)32-12-14-3-7-16(8-4-14)20(24,25)26/h1-8H,9-12H2
InChIKeyQRHKXFMBRJRISN-UHFFFAOYSA-N
XLogP8.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione with MolForge

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate
CID 72723348
tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate
CID 102343956
1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene
CID 152973015
[4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol
CID 170066033
1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate
CID 3542904
[4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate
CID 72723487
3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol
CID 79682663
4-benzylsulfanylcarbothioylsulfanylbutan-2-one
CID 102293756
2-methyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-amine
CID 66224015
[ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate
CID 176733101
bis[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 102517690
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione?
The IUPAC name of [4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione (CID 101464132) is [4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione is FC(F)(F)c1ccc(CSC(=S)SCCSC(=S)SCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione?
The InChIKey is QRHKXFMBRJRISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6S6/c21-19(22,23)15-5-1-13(2-6-15)11-31-17(27)29-9-10-30-18(28)32-12-14-3-7-16(8-4-14)20(24,25)26/h1-8H,9-12H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione?
[4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione has a molecular weight of 562.74 g/mol, XLogP of 8.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione is sourced from PubChem (CID 101464132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).