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

C12H19NO2S — CID 171874150

IUPAC1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol
SMILESNCCc1ccccc1C(O)C(O)CCS
InChIInChI=1S/C12H19NO2S/c13-7-5-9-3-1-2-4-10(9)12(15)11(14)6-8-16/h1-4,11-12,14-16H,5-8,13H2
InChIKeyFYUYVGLICZZTKE-UHFFFAOYSA-N
MW241.36 g/mol
LogP0.90
Rot. Bonds6

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

1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol (PubChem CID 171874150) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol
PubChem CID171874150
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol
SMILESNCCc1ccccc1C(O)C(O)CCS
InChIInChI=1S/C12H19NO2S/c13-7-5-9-3-1-2-4-10(9)12(15)11(14)6-8-16/h1-4,11-12,14-16H,5-8,13H2
InChIKeyFYUYVGLICZZTKE-UHFFFAOYSA-N
XLogP0.90
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 50.90
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-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892067
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819603
1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol
CID 171872248
4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
CID 171893748
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874044
2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid
CID 171875231
1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873724
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404
2-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171882384
2-[2-(1-fluoro-2-methylpropyl)phenyl]ethanamine
CID 115020375
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol (CID 171874150) is 1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol is NCCc1ccccc1C(O)C(O)CCS.
What is the InChIKey of 1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The InChIKey is FYUYVGLICZZTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c13-7-5-9-3-1-2-4-10(9)12(15)11(14)6-8-16/h1-4,11-12,14-16H,5-8,13H2.
What are the key properties of 1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol?
1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol has a molecular weight of 241.36 g/mol, XLogP of 0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).