1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol

C11H17NO2S — CID 171873821

IUPAC1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol
SMILESNCc1cccc(C(O)C(O)CCS)c1
InChIInChI=1S/C11H17NO2S/c12-7-8-2-1-3-9(6-8)11(14)10(13)4-5-15/h1-3,6,10-11,13-15H,4-5,7,12H2
InChIKeyHEVXCGCSXAGLTH-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.86
Rot. Bonds5

About 1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol

1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol (PubChem CID 171873821) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol
PubChem CID171873821
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol
SMILESNCc1cccc(C(O)C(O)CCS)c1
InChIInChI=1S/C11H17NO2S/c12-7-8-2-1-3-9(6-8)11(14)10(13)4-5-15/h1-3,6,10-11,13-15H,4-5,7,12H2
InChIKeyHEVXCGCSXAGLTH-UHFFFAOYSA-N
XLogP0.86
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(aminomethyl)phenyl]propane-1,2,3-triol
CID 170817590
3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide
CID 171874521
1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol
CID 170817395
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one
CID 171874423
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile
CID 171874793
N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
CID 171882570
[3-(aminomethyl)phenyl]-propoxymethanol
CID 143382418
1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873815
4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol
CID 171891534
(3-propan-2-ylphenyl)methanamine
CID 21085835
[3-(1-fluoro-2-methylpropyl)phenyl]methanamine
CID 83856261

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol (CID 171873821) is 1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol is NCc1cccc(C(O)C(O)CCS)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The InChIKey is HEVXCGCSXAGLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c12-7-8-2-1-3-9(6-8)11(14)10(13)4-5-15/h1-3,6,10-11,13-15H,4-5,7,12H2.
What are the key properties of 1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol?
1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol has a molecular weight of 227.33 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).