4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol

C12H19NO2S — CID 171889747

IUPAC4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccccc1SC
InChIInChI=1S/C12H19NO2S/c1-13-8-7-10(14)12(15)9-5-3-4-6-11(9)16-2/h3-6,10,12-15H,7-8H2,1-2H3
InChIKeyMQLXQHILYCZSKR-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.41
Rot. Bonds6

About 4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol

4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol (PubChem CID 171889747) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol
PubChem CID171889747
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccccc1SC
InChIInChI=1S/C12H19NO2S/c1-13-8-7-10(14)12(15)9-5-3-4-6-11(9)16-2/h3-6,10,12-15H,7-8H2,1-2H3
InChIKeyMQLXQHILYCZSKR-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(methylamino)-1-(2-methylsulfanylphenyl)butane-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

4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol
CID 171890262
1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889770
1-(2-hydrazinylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889879
1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890149
N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide
CID 171890704
1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890130
N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]acetamide
CID 170829588
2-methyl-1-(2-methylsulfanylphenyl)propan-1-ol
CID 115840237
1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
CID 171890543
4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol
CID 171891241
1-(2-amino-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889665
tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate
CID 170831645

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol?
The IUPAC name of 4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol (CID 171889747) is 4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol?
The canonical SMILES for 4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol is CNCCC(O)C(O)c1ccccc1SC.
What is the InChIKey of 4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol?
The InChIKey is MQLXQHILYCZSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-13-8-7-10(14)12(15)9-5-3-4-6-11(9)16-2/h3-6,10,12-15H,7-8H2,1-2H3.
What are the key properties of 4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol?
4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol has a molecular weight of 241.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol is sourced from PubChem (CID 171889747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).