4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide

C12H16N2O4S — CID 54914693

IUPAC4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C12H16N2O4S/c1-17-11-6-8(12(13)14)2-3-10(11)18-9-4-5-19(15,16)7-9/h2-3,6,9H,4-5,7H2,1H3,(H3,13,14)
InChIKeyJMPWQLYLDOQNIG-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.55
Rot. Bonds4

About 4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide

4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide (PubChem CID 54914693) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide
PubChem CID54914693
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C12H16N2O4S/c1-17-11-6-8(12(13)14)2-3-10(11)18-9-4-5-19(15,16)7-9/h2-3,6,9H,4-5,7H2,1H3,(H3,13,14)
InChIKeyJMPWQLYLDOQNIG-UHFFFAOYSA-N
XLogP0.55
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559
methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate
CID 54914653
N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine
CID 61057658
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
CID 117428990
3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
CID 117433322
3-methoxy-4-propoxybenzenecarboximidamide
CID 24709016
methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate
CID 117053323
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
2-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone
CID 113389568
3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 82799029

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide (CID 54914693) is 4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(OC2CCS(=O)(=O)C2)c(OC)c1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide?
The InChIKey is JMPWQLYLDOQNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-17-11-6-8(12(13)14)2-3-10(11)18-9-4-5-19(15,16)7-9/h2-3,6,9H,4-5,7H2,1H3,(H3,13,14).
What are the key properties of 4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide?
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide has a molecular weight of 284.34 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide is sourced from PubChem (CID 54914693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).