3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol

C10H15NO3S — CID 82849724

IUPAC3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol
SMILESCOc1cc(N)ccc1SCC(O)CO
InChIInChI=1S/C10H15NO3S/c1-14-9-4-7(11)2-3-10(9)15-6-8(13)5-12/h2-4,8,12-13H,5-6,11H2,1H3
InChIKeyVSJLIQJNOONGNA-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.72
Rot. Bonds5

About 3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol

3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol (PubChem CID 82849724) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol
PubChem CID82849724
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol
SMILESCOc1cc(N)ccc1SCC(O)CO
InChIInChI=1S/C10H15NO3S/c1-14-9-4-7(11)2-3-10(9)15-6-8(13)5-12/h2-4,8,12-13H,5-6,11H2,1H3
InChIKeyVSJLIQJNOONGNA-UHFFFAOYSA-N
XLogP0.72
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-methoxyphenyl)sulfanyl-2-methylpropanamide
CID 79829901
3-(4-amino-2-methoxyphenoxy)propane-1,2-diol
CID 82842415
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502
3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol
CID 82849493
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate
CID 79823041
1-(4-amino-2-fluorophenyl)sulfanyl-3-methoxypropan-2-ol
CID 63931345
3-methoxy-4-(2-methylidenebutylsulfanyl)aniline
CID 79830261
4-decylsulfanyl-3-methoxyaniline
CID 79829813
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036
3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79830804

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol (CID 82849724) is 3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol is COc1cc(N)ccc1SCC(O)CO.
What is the InChIKey of 3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol?
The InChIKey is VSJLIQJNOONGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-14-9-4-7(11)2-3-10(9)15-6-8(13)5-12/h2-4,8,12-13H,5-6,11H2,1H3.
What are the key properties of 3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol?
3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol has a molecular weight of 229.30 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 82849724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).