2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol

C15H17NO2S — CID 107710302

IUPAC2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol
SMILESCSc1cccc(NC(C)c2c(O)cccc2O)c1
InChIInChI=1S/C15H17NO2S/c1-10(15-13(17)7-4-8-14(15)18)16-11-5-3-6-12(9-11)19-2/h3-10,16-18H,1-2H3
InChIKeyVCNMXZKLRVCFID-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.99
Rot. Bonds4

About 2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol

2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol (PubChem CID 107710302) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol
PubChem CID107710302
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol
SMILESCSc1cccc(NC(C)c2c(O)cccc2O)c1
InChIInChI=1S/C15H17NO2S/c1-10(15-13(17)7-4-8-14(15)18)16-11-5-3-6-12(9-11)19-2/h3-10,16-18H,1-2H3
InChIKeyVCNMXZKLRVCFID-UHFFFAOYSA-N
XLogP3.99
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol 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

N-[1-(2,6-difluorophenyl)ethyl]-3-methylsulfanylaniline
CID 43191040
2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol
CID 107710405
N-[1-(furan-2-yl)ethyl]-3-methylsulfanylaniline
CID 43191048
2-[1-(3-fluoro-4-hydroxyanilino)ethyl]benzene-1,3-diol
CID 107711014
N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline
CID 43107208
N-butan-2-yl-3-methylsulfanylaniline
CID 43191081
2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol
CID 107710778
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline
CID 43177642
N-(1-methoxypropan-2-yl)-3-methylsulfanylaniline
CID 62534680
3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43297261
3-methylsulfanyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43757342
N-cyclopropyl-2-(3-methylsulfanylanilino)propanamide
CID 43085917

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol (CID 107710302) is 2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol is CSc1cccc(NC(C)c2c(O)cccc2O)c1.
What is the InChIKey of 2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol?
The InChIKey is VCNMXZKLRVCFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-10(15-13(17)7-4-8-14(15)18)16-11-5-3-6-12(9-11)19-2/h3-10,16-18H,1-2H3.
What are the key properties of 2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol?
2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol has a molecular weight of 275.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).