3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol

C13H19NO2S — CID 111629704

IUPAC3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol
SMILESCOc1cccc(CNCC2(O)CCSC2)c1
InChIInChI=1S/C13H19NO2S/c1-16-12-4-2-3-11(7-12)8-14-9-13(15)5-6-17-10-13/h2-4,7,14-15H,5-6,8-10H2,1H3
InChIKeyOGTXWUOVBJWYIP-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.65
Rot. Bonds5

About 3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol

3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol (PubChem CID 111629704) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol
PubChem CID111629704
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol
SMILESCOc1cccc(CNCC2(O)CCSC2)c1
InChIInChI=1S/C13H19NO2S/c1-16-12-4-2-3-11(7-12)8-14-9-13(15)5-6-17-10-13/h2-4,7,14-15H,5-6,8-10H2,1H3
InChIKeyOGTXWUOVBJWYIP-UHFFFAOYSA-N
XLogP1.65
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol 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-[[1-(aminomethyl)cyclopropyl]methyl]-1-(3-methoxyphenyl)methanamine
CID 115244164
3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682
4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 111436774
4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol
CID 111436641
2-[1-[[(3-methoxyphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 114750075
3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629681
3-[[(5-methoxythiophen-2-yl)methylamino]methyl]thiolan-3-ol
CID 115702721
(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 99844326
3-[[(2,3-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629539
1-cyclobutyl-N-[(3-methoxyphenyl)methyl]methanamine
CID 43298537
3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol
CID 111629649
1-[[(3-ethoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 60908745

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol?
The IUPAC name of 3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol (CID 111629704) is 3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol is COc1cccc(CNCC2(O)CCSC2)c1.
What is the InChIKey of 3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol?
The InChIKey is OGTXWUOVBJWYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-16-12-4-2-3-11(7-12)8-14-9-13(15)5-6-17-10-13/h2-4,7,14-15H,5-6,8-10H2,1H3.
What are the key properties of 3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol?
3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol has a molecular weight of 253.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol is sourced from PubChem (CID 111629704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).