2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid

C14H17NO4S — CID 69368419

IUPAC2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid
SMILESCC1(NC(=O)O)C=CC=CC1.c1scc2c1OCCO2
InChIInChI=1S/C8H11NO2.C6H6O2S/c1-8(9-7(10)11)5-3-2-4-6-8;1-2-8-6-4-9-3-5(6)7-1/h2-5,9H,6H2,1H3,(H,10,11);3-4H,1-2H2
InChIKeyQTVMXOQUWWENAI-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.05
Rot. Bonds1

About 2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid

2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid (PubChem CID 69368419) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid.

Molecular Properties

Compound Name2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid
PubChem CID69368419
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid
SMILESCC1(NC(=O)O)C=CC=CC1.c1scc2c1OCCO2
InChIInChI=1S/C8H11NO2.C6H6O2S/c1-8(9-7(10)11)5-3-2-4-6-8;1-2-8-6-4-9-3-5(6)7-1/h2-5,9H,6H2,1H3,(H,10,11);3-4H,1-2H2
InChIKeyQTVMXOQUWWENAI-UHFFFAOYSA-N
XLogP3.05
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid with MolForge

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Related Compounds

2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl acetate
CID 175355386
2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate
CID 70946008
3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid
CID 152762571
4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol
CID 142921142
N-(7-methyl-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-7-yl)benzamide
CID 15163010
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
acetic acid;2,3-dihydro-1,4-benzodioxin-6-ol
CID 71404632
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
CID 82496946
2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115219345
CID 163995556
CID 163995556
[1-(1-naphthalen-1-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]carbamic acid
CID 121399256

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid?
The IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid (CID 69368419) is 2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid.
What is the SMILES notation for 2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid?
The canonical SMILES for 2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid is CC1(NC(=O)O)C=CC=CC1.c1scc2c1OCCO2.
What is the InChIKey of 2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid?
The InChIKey is QTVMXOQUWWENAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C6H6O2S/c1-8(9-7(10)11)5-3-2-4-6-8;1-2-8-6-4-9-3-5(6)7-1/h2-5,9H,6H2,1H3,(H,10,11);3-4H,1-2H2.
What are the key properties of 2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid?
2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid has a molecular weight of 295.36 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrothieno[3,4-b][1,4]dioxine;(1-methylcyclohexa-2,4-dien-1-yl)carbamic acid is sourced from PubChem (CID 69368419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).