4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol

C16H19NO2S — CID 3075821

IUPAC4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol
SMILESCNC(C)Cc1ccccc1Sc1ccc(O)c(O)c1
InChIInChI=1S/C16H19NO2S/c1-11(17-2)9-12-5-3-4-6-16(12)20-13-7-8-14(18)15(19)10-13/h3-8,10-11,17-19H,9H2,1-2H3
InChIKeyILLAPBZUXFDMBV-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.40
Rot. Bonds5

About 4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol

4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol (PubChem CID 3075821) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol
PubChem CID3075821
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol
SMILESCNC(C)Cc1ccccc1Sc1ccc(O)c(O)c1
InChIInChI=1S/C16H19NO2S/c1-11(17-2)9-12-5-3-4-6-16(12)20-13-7-8-14(18)15(19)10-13/h3-8,10-11,17-19H,9H2,1-2H3
InChIKeyILLAPBZUXFDMBV-UHFFFAOYSA-N
XLogP3.40
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol?
The IUPAC name of 4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol (CID 3075821) is 4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol.
What is the SMILES notation for 4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol?
The canonical SMILES for 4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol is CNC(C)Cc1ccccc1Sc1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol?
The InChIKey is ILLAPBZUXFDMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11(17-2)9-12-5-3-4-6-16(12)20-13-7-8-14(18)15(19)10-13/h3-8,10-11,17-19H,9H2,1-2H3.
What are the key properties of 4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol?
4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol has a molecular weight of 289.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol is sourced from PubChem (CID 3075821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).