2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol

C9H9F4NOS — CID 146590652

IUPAC2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol
SMILESOc1c(F)c(F)c(NCCCS)c(F)c1F
InChIInChI=1S/C9H9F4NOS/c10-4-6(12)9(15)7(13)5(11)8(4)14-2-1-3-16/h14-16H,1-3H2
InChIKeyPVGJTNVVTBNBLU-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.68
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol

2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol (PubChem CID 146590652) has the molecular formula C9H9F4NOS and a molecular weight of 255.24 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol
PubChem CID146590652
Molecular FormulaC9H9F4NOS
Molecular Weight255.24 g/mol
Exact Mass255.03
IUPAC Name2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol
SMILESOc1c(F)c(F)c(NCCCS)c(F)c1F
InChIInChI=1S/C9H9F4NOS/c10-4-6(12)9(15)7(13)5(11)8(4)14-2-1-3-16/h14-16H,1-3H2
InChIKeyPVGJTNVVTBNBLU-UHFFFAOYSA-N
XLogP2.68
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol (CID 146590652) is 2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol is Oc1c(F)c(F)c(NCCCS)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol?
The InChIKey is PVGJTNVVTBNBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NOS/c10-4-6(12)9(15)7(13)5(11)8(4)14-2-1-3-16/h14-16H,1-3H2.
What are the key properties of 2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol?
2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol has a molecular weight of 255.24 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol is sourced from PubChem (CID 146590652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).