4-[2-(thiolan-3-ylmethylamino)ethyl]phenol

C13H19NOS — CID 107131937

IUPAC4-[2-(thiolan-3-ylmethylamino)ethyl]phenol
SMILESOc1ccc(CCNCC2CCSC2)cc1
InChIInChI=1S/C13H19NOS/c15-13-3-1-11(2-4-13)5-7-14-9-12-6-8-16-10-12/h1-4,12,14-15H,5-10H2
InChIKeyMCIQRUNRNMEKBO-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.28
Rot. Bonds5

About 4-[2-(thiolan-3-ylmethylamino)ethyl]phenol

4-[2-(thiolan-3-ylmethylamino)ethyl]phenol (PubChem CID 107131937) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-[2-(thiolan-3-ylmethylamino)ethyl]phenol.

Molecular Properties

Compound Name4-[2-(thiolan-3-ylmethylamino)ethyl]phenol
PubChem CID107131937
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name4-[2-(thiolan-3-ylmethylamino)ethyl]phenol
SMILESOc1ccc(CCNCC2CCSC2)cc1
InChIInChI=1S/C13H19NOS/c15-13-3-1-11(2-4-13)5-7-14-9-12-6-8-16-10-12/h1-4,12,14-15H,5-10H2
InChIKeyMCIQRUNRNMEKBO-UHFFFAOYSA-N
XLogP2.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(thiolan-3-ylmethylamino)ethyl]phenol 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

2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107131138
4-[2-(thiolan-3-ylmethylamino)propyl]phenol
CID 107166188
2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295304
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol
CID 107295244
N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107302810
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132248
N-[(6-methyl-3-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132075
3-methyl-N-(thiolan-3-ylmethyl)butan-1-amine
CID 107131174
N-(cyclopentylmethyl)-2-(4-fluorophenyl)ethanamine
CID 61342806
4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297050

Frequently Asked Questions

What is the IUPAC name of 4-[2-(thiolan-3-ylmethylamino)ethyl]phenol?
The IUPAC name of 4-[2-(thiolan-3-ylmethylamino)ethyl]phenol (CID 107131937) is 4-[2-(thiolan-3-ylmethylamino)ethyl]phenol.
What is the SMILES notation for 4-[2-(thiolan-3-ylmethylamino)ethyl]phenol?
The canonical SMILES for 4-[2-(thiolan-3-ylmethylamino)ethyl]phenol is Oc1ccc(CCNCC2CCSC2)cc1.
What is the InChIKey of 4-[2-(thiolan-3-ylmethylamino)ethyl]phenol?
The InChIKey is MCIQRUNRNMEKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c15-13-3-1-11(2-4-13)5-7-14-9-12-6-8-16-10-12/h1-4,12,14-15H,5-10H2.
What are the key properties of 4-[2-(thiolan-3-ylmethylamino)ethyl]phenol?
4-[2-(thiolan-3-ylmethylamino)ethyl]phenol has a molecular weight of 237.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(thiolan-3-ylmethylamino)ethyl]phenol is sourced from PubChem (CID 107131937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).