2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol

C10H14N2OS — CID 116994287

IUPAC2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol
SMILESNCC1(c2ccc(N)c(S)c2)COC1
InChIInChI=1S/C10H14N2OS/c11-4-10(5-13-6-10)7-1-2-8(12)9(14)3-7/h1-3,14H,4-6,11-12H2
InChIKeyCQZUFHOXPQOTLP-UHFFFAOYSA-N
MW210.30 g/mol
LogP0.78
Rot. Bonds2

About 2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol

2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol (PubChem CID 116994287) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol.

Molecular Properties

Compound Name2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol
PubChem CID116994287
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol
SMILESNCC1(c2ccc(N)c(S)c2)COC1
InChIInChI=1S/C10H14N2OS/c11-4-10(5-13-6-10)7-1-2-8(12)9(14)3-7/h1-3,14H,4-6,11-12H2
InChIKeyCQZUFHOXPQOTLP-UHFFFAOYSA-N
XLogP0.78
TPSA61.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 50.78
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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Related Compounds

2-Amino-5-(1-amino-2-methylpropan-2-yl)benzenethiol
CID 116994191
2-Amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol
CID 116994198
2-(4-Amino-3-sulfanylphenyl)ethanol
CID 116994228
2-Amino-2-(4-amino-3-sulfanylphenyl)ethanol
CID 116994267
[1-(4-Amino-3-sulfanylphenyl)cyclopropyl]methanol
CID 116994273
2-Amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol
CID 116994274
2-Amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol
CID 116994277
[1-(4-Amino-3-sulfanylphenyl)cyclobutyl]methanol
CID 116994280
3-(4-Amino-3-sulfanylphenyl)oxetane-3-carbonitrile
CID 116994283
[3-(4-Amino-3-sulfanylphenyl)oxetan-3-yl]methanol
CID 116994286
2-(4-Amino-3-sulfanylphenyl)butan-1-ol
CID 116994290
2-(4-Amino-3-sulfanylphenyl)-3-methylbutan-1-ol
CID 116994292

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol?
The IUPAC name of 2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol (CID 116994287) is 2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol.
What is the SMILES notation for 2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol?
The canonical SMILES for 2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol is NCC1(c2ccc(N)c(S)c2)COC1.
What is the InChIKey of 2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol?
The InChIKey is CQZUFHOXPQOTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c11-4-10(5-13-6-10)7-1-2-8(12)9(14)3-7/h1-3,14H,4-6,11-12H2.
What are the key properties of 2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol?
2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol has a molecular weight of 210.30 g/mol, XLogP of 0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(aminomethyl)oxetan-3-yl]benzenethiol is sourced from PubChem (CID 116994287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).