2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol

C13H19NO3S — CID 113260995

IUPAC2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol
SMILESCOc1cc(CNC2CCSC2)cc(OC)c1O
InChIInChI=1S/C13H19NO3S/c1-16-11-5-9(6-12(17-2)13(11)15)7-14-10-3-4-18-8-10/h5-6,10,14-15H,3-4,7-8H2,1-2H3
InChIKeyQSANITIWYPWHNI-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.00
Rot. Bonds5

About 2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol

2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol (PubChem CID 113260995) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol
PubChem CID113260995
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol
SMILESCOc1cc(CNC2CCSC2)cc(OC)c1O
InChIInChI=1S/C13H19NO3S/c1-16-11-5-9(6-12(17-2)13(11)15)7-14-10-3-4-18-8-10/h5-6,10,14-15H,3-4,7-8H2,1-2H3
InChIKeyQSANITIWYPWHNI-UHFFFAOYSA-N
XLogP2.00
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
CID 28646937
4-[(cyclohexylamino)methyl]-2,6-dimethoxyphenol
CID 28609983
N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine
CID 103603314
N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine
CID 115897442
4-[[(4-ethylcyclohexyl)amino]methyl]-2,6-dimethoxyphenol
CID 60957872
4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol
CID 43614860
4-[[(3-ethoxycyclobutyl)amino]methyl]-2,6-dimethoxyphenol
CID 103917436
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
CID 115676100
[4-[(thiolan-3-ylamino)methyl]phenyl]methanol
CID 103062820
2-bromo-6-methoxy-4-[(oxan-4-ylamino)methyl]phenol
CID 43609733
(3R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]thiolan-3-amine
CID 95149374

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol (CID 113260995) is 2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol is COc1cc(CNC2CCSC2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol?
The InChIKey is QSANITIWYPWHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-16-11-5-9(6-12(17-2)13(11)15)7-14-10-3-4-18-8-10/h5-6,10,14-15H,3-4,7-8H2,1-2H3.
What are the key properties of 2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol?
2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol has a molecular weight of 269.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol is sourced from PubChem (CID 113260995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).