[3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol

C13H19NOS — CID 62121720

IUPAC[3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol
SMILESCc1cc(CO)ccc1N(C)C1CCSC1
InChIInChI=1S/C13H19NOS/c1-10-7-11(8-15)3-4-13(10)14(2)12-5-6-16-9-12/h3-4,7,12,15H,5-6,8-9H2,1-2H3
InChIKeyHSLBEYAUERDEQC-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.43
Rot. Bonds3

About [3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol

[3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol (PubChem CID 62121720) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is [3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol.

Molecular Properties

Compound Name[3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol
PubChem CID62121720
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name[3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol
SMILESCc1cc(CO)ccc1N(C)C1CCSC1
InChIInChI=1S/C13H19NOS/c1-10-7-11(8-15)3-4-13(10)14(2)12-5-6-16-9-12/h3-4,7,12,15H,5-6,8-9H2,1-2H3
InChIKeyHSLBEYAUERDEQC-UHFFFAOYSA-N
XLogP2.43
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-N-methylthiolan-3-amine
CID 62119974
[2-methyl-4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]methanol
CID 130215315
2-[4-(hydroxymethyl)-N,2-dimethylanilino]cyclohexan-1-ol
CID 102632814
[2-chloro-6-[methyl(thiolan-3-yl)amino]phenyl]methanol
CID 43296882
N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine
CID 114055297
5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 107928532
4-(bromomethyl)-N-cyclobutyl-N,2-dimethylaniline
CID 107085198
[4-[cyclopropyl(2-methoxyethyl)amino]-3-methylphenyl]methanol
CID 55040023
N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine
CID 43313555
[4-[cyclopentyl(methyl)amino]-3-fluorophenyl]methanol
CID 43267339
N-[4-(2-aminoethyl)phenyl]-N-methylthiolan-3-amine
CID 63784257
4-(chloromethyl)-N-cyclohexyl-N,2-dimethylaniline
CID 55222027

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol?
The IUPAC name of [3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol (CID 62121720) is [3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol.
What is the SMILES notation for [3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol?
The canonical SMILES for [3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol is Cc1cc(CO)ccc1N(C)C1CCSC1.
What is the InChIKey of [3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol?
The InChIKey is HSLBEYAUERDEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10-7-11(8-15)3-4-13(10)14(2)12-5-6-16-9-12/h3-4,7,12,15H,5-6,8-9H2,1-2H3.
What are the key properties of [3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol?
[3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol has a molecular weight of 237.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol is sourced from PubChem (CID 62121720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).