[3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol

C10H13NO2S — CID 116994286

IUPAC[3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol
SMILESNc1ccc(C2(CO)COC2)cc1S
InChIInChI=1S/C10H13NO2S/c11-8-2-1-7(3-9(8)14)10(4-12)5-13-6-10/h1-3,12,14H,4-6,11H2
InChIKeyMVJQREUBPIDOFB-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.82
Rot. Bonds2

About [3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol

[3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol (PubChem CID 116994286) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is [3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol
PubChem CID116994286
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name[3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol
SMILESNc1ccc(C2(CO)COC2)cc1S
InChIInChI=1S/C10H13NO2S/c11-8-2-1-7(3-9(8)14)10(4-12)5-13-6-10/h1-3,12,14H,4-6,11H2
InChIKeyMVJQREUBPIDOFB-UHFFFAOYSA-N
XLogP0.82
TPSA55.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol?
The IUPAC name of [3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol (CID 116994286) is [3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol.
What is the SMILES notation for [3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol?
The canonical SMILES for [3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol is Nc1ccc(C2(CO)COC2)cc1S.
What is the InChIKey of [3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol?
The InChIKey is MVJQREUBPIDOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c11-8-2-1-7(3-9(8)14)10(4-12)5-13-6-10/h1-3,12,14H,4-6,11H2.
What are the key properties of [3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol?
[3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol has a molecular weight of 211.29 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-3-sulfanylphenyl)oxetan-3-yl]methanol is sourced from PubChem (CID 116994286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).