3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol

C11H17NO3S — CID 81154694

IUPAC3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol
SMILESCOc1cc(N)cc(CSCC(O)CO)c1
InChIInChI=1S/C11H17NO3S/c1-15-11-3-8(2-9(12)4-11)6-16-7-10(14)5-13/h2-4,10,13-14H,5-7,12H2,1H3
InChIKeyZPVUHFDLYBNTKB-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.86
Rot. Bonds6

About 3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol

3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol (PubChem CID 81154694) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol
PubChem CID81154694
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol
SMILESCOc1cc(N)cc(CSCC(O)CO)c1
InChIInChI=1S/C11H17NO3S/c1-15-11-3-8(2-9(12)4-11)6-16-7-10(14)5-13/h2-4,10,13-14H,5-7,12H2,1H3
InChIKeyZPVUHFDLYBNTKB-UHFFFAOYSA-N
XLogP0.86
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.86
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-methoxy-5-(pentylsulfanylmethyl)aniline
CID 107748583
1-(3-amino-5-methoxyphenyl)propane-1,2,3-triol
CID 170817963
3-methoxy-5-(phenylsulfanylmethyl)aniline
CID 81150568
3-(fluoromethyl)-5-methoxyaniline
CID 90226418
methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107777364
3-methoxy-5-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 81150835
2-[(3-amino-5-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 113475510
5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 79671982
[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium
CID 143928964
3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 115558397
3-(3-amino-5-methoxyphenyl)-2-methylpropanoic acid
CID 84676800
4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol
CID 113499528

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol (CID 81154694) is 3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol is COc1cc(N)cc(CSCC(O)CO)c1.
What is the InChIKey of 3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol?
The InChIKey is ZPVUHFDLYBNTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-15-11-3-8(2-9(12)4-11)6-16-7-10(14)5-13/h2-4,10,13-14H,5-7,12H2,1H3.
What are the key properties of 3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol?
3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol has a molecular weight of 243.33 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 81154694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).