4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol

C14H21NO5S — CID 43614860

IUPAC4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CNC2CCS(=O)(=O)CC2)cc(OC)c1O
InChIInChI=1S/C14H21NO5S/c1-19-12-7-10(8-13(20-2)14(12)16)9-15-11-3-5-21(17,18)6-4-11/h7-8,11,15-16H,3-6,9H2,1-2H3
InChIKeyMWZOBLXEKHKWDK-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.08
Rot. Bonds5

About 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol

4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol (PubChem CID 43614860) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol
PubChem CID43614860
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CNC2CCS(=O)(=O)CC2)cc(OC)c1O
InChIInChI=1S/C14H21NO5S/c1-19-12-7-10(8-13(20-2)14(12)16)9-15-11-3-5-21(17,18)6-4-11/h7-8,11,15-16H,3-6,9H2,1-2H3
InChIKeyMWZOBLXEKHKWDK-UHFFFAOYSA-N
XLogP1.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(cyclohexylamino)methyl]-2,6-dimethoxyphenol
CID 28609983
4-[[(4-ethylcyclohexyl)amino]methyl]-2,6-dimethoxyphenol
CID 60957872
4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol
CID 79891410
2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol
CID 43615074
2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol
CID 113260995
4-[[(3-ethoxycyclobutyl)amino]methyl]-2,6-dimethoxyphenol
CID 103917436
2-bromo-6-methoxy-4-[(oxan-4-ylamino)methyl]phenol
CID 43609733
N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine
CID 61057658
2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679702
2-bromo-6-methoxy-4-[[(4-propylcyclohexyl)amino]methyl]phenol
CID 63455694
2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol
CID 43190971
N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
CID 104815757

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol (CID 43614860) is 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol is COc1cc(CNC2CCS(=O)(=O)CC2)cc(OC)c1O.
What is the InChIKey of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol?
The InChIKey is MWZOBLXEKHKWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-19-12-7-10(8-13(20-2)14(12)16)9-15-11-3-5-21(17,18)6-4-11/h7-8,11,15-16H,3-6,9H2,1-2H3.
What are the key properties of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol?
4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol has a molecular weight of 315.39 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 43614860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).