3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol

C12H19NO2S — CID 107770362

IUPAC3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol
SMILESCCOc1cccc(SC(C)C(C)O)c1N
InChIInChI=1S/C12H19NO2S/c1-4-15-10-6-5-7-11(12(10)13)16-9(3)8(2)14/h5-9,14H,4,13H2,1-3H3
InChIKeyTXWYGTLUBPCGOF-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.53
Rot. Bonds5

About 3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol

3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol (PubChem CID 107770362) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol
PubChem CID107770362
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol
SMILESCCOc1cccc(SC(C)C(C)O)c1N
InChIInChI=1S/C12H19NO2S/c1-4-15-10-6-5-7-11(12(10)13)16-9(3)8(2)14/h5-9,14H,4,13H2,1-3H3
InChIKeyTXWYGTLUBPCGOF-UHFFFAOYSA-N
XLogP2.53
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-3-ethoxyphenyl)boronic acid
CID 68788606
2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 113392904
2-amino-3-ethoxybenzonitrile
CID 82014474
2-amino-3-ethoxybenzamide
CID 70121071
2-ethoxy-6-[(1R)-1-hydroxyethyl]phenol
CID 130649136
2-ethoxy-6-[(1S)-1-hydroxyethyl]phenol
CID 130740621
3-ethoxy-2-propan-2-ylaniline
CID 154678316
1-(2-amino-3-ethoxyphenyl)propan-2-one
CID 118841297
2-(2-amino-3-ethoxyphenoxy)ethenone
CID 176524579
1-(2-bromo-6-ethoxyphenyl)ethanol
CID 133057756
2-(2-amino-1-hydroxyethyl)-3-ethoxyphenol
CID 18627913
2-ethoxy-6-(4-fluorophenoxy)aniline
CID 113392806

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol?
The IUPAC name of 3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol (CID 107770362) is 3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol.
What is the SMILES notation for 3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol?
The canonical SMILES for 3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol is CCOc1cccc(SC(C)C(C)O)c1N.
What is the InChIKey of 3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol?
The InChIKey is TXWYGTLUBPCGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-15-10-6-5-7-11(12(10)13)16-9(3)8(2)14/h5-9,14H,4,13H2,1-3H3.
What are the key properties of 3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol?
3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol has a molecular weight of 241.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol is sourced from PubChem (CID 107770362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).