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

C12H19NO2S — CID 115978612

IUPAC4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
SMILESCSCCCCNCc1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO2S/c1-16-7-3-2-6-13-9-10-4-5-11(14)12(15)8-10/h4-5,8,13-15H,2-3,6-7,9H2,1H3
InChIKeyUPNFKYYEEAJHIJ-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.33
Rot. Bonds7

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

4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol (PubChem CID 115978612) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
PubChem CID115978612
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
SMILESCSCCCCNCc1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO2S/c1-16-7-3-2-6-13-9-10-4-5-11(14)12(15)8-10/h4-5,8,13-15H,2-3,6-7,9H2,1H3
InChIKeyUPNFKYYEEAJHIJ-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
3-[(4-methylsulfanylbutylamino)methyl]phenol
CID 115639371
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440
[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639231
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115668237
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol
CID 103948804
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923213
N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923082

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol (CID 115978612) is 4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol is CSCCCCNCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol?
The InChIKey is UPNFKYYEEAJHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-16-7-3-2-6-13-9-10-4-5-11(14)12(15)8-10/h4-5,8,13-15H,2-3,6-7,9H2,1H3.
What are the key properties of 4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol?
4-[(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 4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 115978612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).