1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene

C16H7F12NS2 — CID 163299178

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(SNSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H7F12NS2/c17-13(18,19)7-1-8(14(20,21)22)4-11(3-7)30-29-31-12-5-9(15(23,24)25)2-10(6-12)16(26,27)28/h1-6,29H
InChIKeyVDFKHUARVHOXHT-UHFFFAOYSA-N
MW505.35 g/mol
LogP8.07
Rot. Bonds4

About 1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene

1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene (PubChem CID 163299178) has the molecular formula C16H7F12NS2 and a molecular weight of 505.35 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene
PubChem CID163299178
Molecular FormulaC16H7F12NS2
Molecular Weight505.35 g/mol
Exact Mass504.98
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(SNSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H7F12NS2/c17-13(18,19)7-1-8(14(20,21)22)4-11(3-7)30-29-31-12-5-9(15(23,24)25)2-10(6-12)16(26,27)28/h1-6,29H
InChIKeyVDFKHUARVHOXHT-UHFFFAOYSA-N
XLogP8.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.35
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine
CID 142229144
[3,5-bis(trifluoromethyl)phenyl] thiohypochlorite;ethane
CID 142034208
bis[3,5-bis(trifluoromethyl)phenyl]-methylborane
CID 142545370
N-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]sulfanylmethanamine;fluoromethane
CID 142229110
N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine
CID 142230191
2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline
CID 139901897
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
[3,5-bis(trifluoromethyl)phenyl]-chlorophosphane
CID 22415845
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
[[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium
CID 163462437
CID 87457276
CID 87457276
CID 10890130
CID 10890130

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene (CID 163299178) is 1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene is FC(F)(F)c1cc(SNSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene?
The InChIKey is VDFKHUARVHOXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F12NS2/c17-13(18,19)7-1-8(14(20,21)22)4-11(3-7)30-29-31-12-5-9(15(23,24)25)2-10(6-12)16(26,27)28/h1-6,29H.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene?
1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene has a molecular weight of 505.35 g/mol, XLogP of 8.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 163299178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).