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

C12H19NO2S — CID 115978637

IUPAC3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol
SMILESCSCCC(C)NCc1cccc(O)c1O
InChIInChI=1S/C12H19NO2S/c1-9(6-7-16-2)13-8-10-4-3-5-11(14)12(10)15/h3-5,9,13-15H,6-8H2,1-2H3
InChIKeyAWHXZGYNIIMGKK-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.33
Rot. Bonds6

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

3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol (PubChem CID 115978637) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol
PubChem CID115978637
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol
SMILESCSCCC(C)NCc1cccc(O)c1O
InChIInChI=1S/C12H19NO2S/c1-9(6-7-16-2)13-8-10-4-3-5-11(14)12(10)15/h3-5,9,13-15H,6-8H2,1-2H3
InChIKeyAWHXZGYNIIMGKK-UHFFFAOYSA-N
XLogP2.33
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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': 'catechol', 'substructure': 'N/A'}

Analyze 3-[(4-methylsulfanylbutan-2-ylamino)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

2-chloro-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 115907627
4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol
CID 115640024
N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115639950
N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113477303
4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol
CID 103953204
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613
2-methyl-6-[(5-methylhexan-2-ylamino)methyl]phenol
CID 112553862
2,6-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 113477091
(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid
CID 94213234
N-(1-benzofuran-3-ylmethyl)-4-methylsulfanylbutan-2-amine
CID 115750426
4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 104646395
4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine
CID 103793144

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol (CID 115978637) is 3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol is CSCCC(C)NCc1cccc(O)c1O.
What is the InChIKey of 3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol?
The InChIKey is AWHXZGYNIIMGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9(6-7-16-2)13-8-10-4-3-5-11(14)12(10)15/h3-5,9,13-15H,6-8H2,1-2H3.
What are the key properties of 3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol?
3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol has a molecular weight of 241.36 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 115978637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).