[(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol

C9H11NO2S — CID 90973168

IUPAC[(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol
SMILESC=S=CNC(O)(O)c1ccccc1
InChIInChI=1S/C9H11NO2S/c1-13-7-10-9(11,12)8-5-3-2-4-6-8/h2-7,10-12H,1H2
InChIKeyFLKSMBHOMBLIQH-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.30
Rot. Bonds3

About [(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol

[(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol (PubChem CID 90973168) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is [(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol.

Molecular Properties

Compound Name[(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol
PubChem CID90973168
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name[(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol
SMILESC=S=CNC(O)(O)c1ccccc1
InChIInChI=1S/C9H11NO2S/c1-13-7-10-9(11,12)8-5-3-2-4-6-8/h2-7,10-12H,1H2
InChIKeyFLKSMBHOMBLIQH-UHFFFAOYSA-N
XLogP0.30
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol?
The IUPAC name of [(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol (CID 90973168) is [(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol.
What is the SMILES notation for [(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol?
The canonical SMILES for [(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol is C=S=CNC(O)(O)c1ccccc1.
What is the InChIKey of [(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol?
The InChIKey is FLKSMBHOMBLIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-13-7-10-9(11,12)8-5-3-2-4-6-8/h2-7,10-12H,1H2.
What are the key properties of [(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol?
[(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol has a molecular weight of 197.26 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(methylidene-λ4-sulfanylidene)methylamino]-phenylmethanediol is sourced from PubChem (CID 90973168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).