2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol

C14H21NO5S — CID 43679702

IUPAC2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
SMILESCOc1cc(CNC2(C)CCS(=O)(=O)C2)cc(OC)c1O
InChIInChI=1S/C14H21NO5S/c1-14(4-5-21(17,18)9-14)15-8-10-6-11(19-2)13(16)12(7-10)20-3/h6-7,15-16H,4-5,8-9H2,1-3H3
InChIKeyGBVXTJMUOFNOCA-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.08
Rot. Bonds5

About 2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol

2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol (PubChem CID 43679702) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
PubChem CID43679702
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
SMILESCOc1cc(CNC2(C)CCS(=O)(=O)C2)cc(OC)c1O
InChIInChI=1S/C14H21NO5S/c1-14(4-5-21(17,18)9-14)15-8-10-6-11(19-2)13(16)12(7-10)20-3/h6-7,15-16H,4-5,8-9H2,1-3H3
InChIKeyGBVXTJMUOFNOCA-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

2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679743
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18081197
methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate
CID 43424921
4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol
CID 43614860
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43780109
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81436602
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 103998216
N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81145602
N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679696
N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115526152
methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415953
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013607

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol (CID 43679702) is 2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol is COc1cc(CNC2(C)CCS(=O)(=O)C2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
The InChIKey is GBVXTJMUOFNOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-14(4-5-21(17,18)9-14)15-8-10-6-11(19-2)13(16)12(7-10)20-3/h6-7,15-16H,4-5,8-9H2,1-3H3.
What are the key properties of 2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol 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 2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol is sourced from PubChem (CID 43679702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).