4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol

C12H17NO2S — CID 107295244

IUPAC4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCC2CCSC2)c(O)c1
InChIInChI=1S/C12H17NO2S/c14-11-2-1-10(12(15)5-11)7-13-6-9-3-4-16-8-9/h1-2,5,9,13-15H,3-4,6-8H2
InChIKeyFDEGFGCAUSSBHW-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.94
Rot. Bonds4

About 4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol

4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol (PubChem CID 107295244) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol
PubChem CID107295244
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCC2CCSC2)c(O)c1
InChIInChI=1S/C12H17NO2S/c14-11-2-1-10(12(15)5-11)7-13-6-9-3-4-16-8-9/h1-2,5,9,13-15H,3-4,6-8H2
InChIKeyFDEGFGCAUSSBHW-UHFFFAOYSA-N
XLogP1.94
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132101
N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295164
N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131948
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295304
3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid
CID 107297022
4-[2-(thiolan-3-ylmethylamino)ethyl]phenol
CID 107131937
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295498
4-[[(2-methylcyclohexyl)methylamino]methyl]benzene-1,3-diol
CID 55013705
4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol
CID 43195840
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166210

Frequently Asked Questions

What is the IUPAC name of 4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol (CID 107295244) is 4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol is Oc1ccc(CNCC2CCSC2)c(O)c1.
What is the InChIKey of 4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol?
The InChIKey is FDEGFGCAUSSBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-11-2-1-10(12(15)5-11)7-13-6-9-3-4-16-8-9/h1-2,5,9,13-15H,3-4,6-8H2.
What are the key properties of 4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol?
4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol has a molecular weight of 239.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 107295244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).