methanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride

C21H25ClF8N2O4S2 — CID 157257910

IUPACmethanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride
SMILESCC(=O)SCCCNc1c(F)c(F)c(O)c(F)c1F.CO.Cl.Oc1c(F)c(F)c(NCCCS)c(F)c1F
InChIInChI=1S/C11H11F4NO2S.C9H9F4NOS.CH4O.ClH/c1-5(17)19-4-2-3-16-10-6(12)8(14)11(18)9(15)7(10)13;10-4-6(12)9(15)7(13)5(11)8(4)14-2-1-3-16;1-2;/h16,18H,2-4H2,1H3;14-16H,1-3H2;2H,1H3;1H
InChIKeyCVNSIHOKFAKIPO-UHFFFAOYSA-N
MW621.01 g/mol
LogP5.74
Rot. Bonds9

About methanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride

methanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride (PubChem CID 157257910) has the molecular formula C21H25ClF8N2O4S2 and a molecular weight of 621.01 g/mol. Its IUPAC name is methanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride.

Molecular Properties

Compound Namemethanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride
PubChem CID157257910
Molecular FormulaC21H25ClF8N2O4S2
Molecular Weight621.01 g/mol
Exact Mass620.08
IUPAC Namemethanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride
SMILESCC(=O)SCCCNc1c(F)c(F)c(O)c(F)c1F.CO.Cl.Oc1c(F)c(F)c(NCCCS)c(F)c1F
InChIInChI=1S/C11H11F4NO2S.C9H9F4NOS.CH4O.ClH/c1-5(17)19-4-2-3-16-10-6(12)8(14)11(18)9(15)7(10)13;10-4-6(12)9(15)7(13)5(11)8(4)14-2-1-3-16;1-2;/h16,18H,2-4H2,1H3;14-16H,1-3H2;2H,1H3;1H
InChIKeyCVNSIHOKFAKIPO-UHFFFAOYSA-N
XLogP5.74
TPSA101.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.01
LogP ≤ 55.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride?
The IUPAC name of methanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride (CID 157257910) is methanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride.
What is the SMILES notation for methanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride?
The canonical SMILES for methanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride is CC(=O)SCCCNc1c(F)c(F)c(O)c(F)c1F.CO.Cl.Oc1c(F)c(F)c(NCCCS)c(F)c1F.
What is the InChIKey of methanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride?
The InChIKey is CVNSIHOKFAKIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO2S.C9H9F4NOS.CH4O.ClH/c1-5(17)19-4-2-3-16-10-6(12)8(14)11(18)9(15)7(10)13;10-4-6(12)9(15)7(13)5(11)8(4)14-2-1-3-16;1-2;/h16,18H,2-4H2,1H3;14-16H,1-3H2;2H,1H3;1H.
What are the key properties of methanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride?
methanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride has a molecular weight of 621.01 g/mol, XLogP of 5.74, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;S-[3-(2,3,5,6-tetrafluoro-4-hydroxyanilino)propyl] ethanethioate;2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol;hydrochloride is sourced from PubChem (CID 157257910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).