3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol

C12H19NO2S — CID 115978613

IUPAC3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
SMILESCSCCCCNCc1cccc(O)c1O
InChIInChI=1S/C12H19NO2S/c1-16-8-3-2-7-13-9-10-5-4-6-11(14)12(10)15/h4-6,13-15H,2-3,7-9H2,1H3
InChIKeyBSLFRPPGVGKAAV-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.33
Rot. Bonds7

About 3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol

3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol (PubChem CID 115978613) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
PubChem CID115978613
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
SMILESCSCCCCNCc1cccc(O)c1O
InChIInChI=1S/C12H19NO2S/c1-16-8-3-2-7-13-9-10-5-4-6-11(14)12(10)15/h4-6,13-15H,2-3,7-9H2,1H3
InChIKeyBSLFRPPGVGKAAV-UHFFFAOYSA-N
XLogP2.33
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-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-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639268
2-methyl-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 112553913
4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol
CID 103948804
3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol
CID 61319480
3-[(4-methylsulfanylbutylamino)methyl]phenol
CID 115639371
4-[(2,3-dihydroxyphenyl)methylamino]butanamide
CID 61319309
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639168
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine
CID 115639253
methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate
CID 104928219
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol
CID 115978637

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol (CID 115978613) is 3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol is CSCCCCNCc1cccc(O)c1O.
What is the InChIKey of 3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol?
The InChIKey is BSLFRPPGVGKAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-16-8-3-2-7-13-9-10-5-4-6-11(14)12(10)15/h4-6,13-15H,2-3,7-9H2,1H3.
What are the key properties of 3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol?
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol has a molecular weight of 241.36 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 115978613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).