2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol

C16H15F4N3S2 — CID 101152986

IUPAC2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol
SMILESCN(C)c1ccc(/N=N/c2c(F)c(F)c(SCCS)c(F)c2F)cc1
InChIInChI=1S/C16H15F4N3S2/c1-23(2)10-5-3-9(4-6-10)21-22-15-11(17)13(19)16(25-8-7-24)14(20)12(15)18/h3-6,24H,7-8H2,1-2H3/b22-21+
InChIKeyPMDHWDUUPFWGBM-QURGRASLSA-N
MW389.44 g/mol
LogP5.75
Rot. Bonds6

About 2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol

2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol (PubChem CID 101152986) has the molecular formula C16H15F4N3S2 and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol.

Molecular Properties

Compound Name2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol
PubChem CID101152986
Molecular FormulaC16H15F4N3S2
Molecular Weight389.44 g/mol
Exact Mass389.06
IUPAC Name2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol
SMILESCN(C)c1ccc(/N=N/c2c(F)c(F)c(SCCS)c(F)c2F)cc1
InChIInChI=1S/C16H15F4N3S2/c1-23(2)10-5-3-9(4-6-10)21-22-15-11(17)13(19)16(25-8-7-24)14(20)12(15)18/h3-6,24H,7-8H2,1-2H3/b22-21+
InChIKeyPMDHWDUUPFWGBM-QURGRASLSA-N
XLogP5.75
TPSA27.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol?
The IUPAC name of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol (CID 101152986) is 2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol.
What is the SMILES notation for 2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol?
The canonical SMILES for 2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol is CN(C)c1ccc(/N=N/c2c(F)c(F)c(SCCS)c(F)c2F)cc1.
What is the InChIKey of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol?
The InChIKey is PMDHWDUUPFWGBM-QURGRASLSA-N. The full InChI is InChI=1S/C16H15F4N3S2/c1-23(2)10-5-3-9(4-6-10)21-22-15-11(17)13(19)16(25-8-7-24)14(20)12(15)18/h3-6,24H,7-8H2,1-2H3/b22-21+.
What are the key properties of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol?
2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol has a molecular weight of 389.44 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethanethiol is sourced from PubChem (CID 101152986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).