3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline

C16H17NO3S — CID 115479704

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline
SMILESCOc1cc(N)cc(Sc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C16H17NO3S/c1-18-12-7-11(17)8-14(9-12)21-13-3-4-15-16(10-13)20-6-2-5-19-15/h3-4,7-10H,2,5-6,17H2,1H3
InChIKeyFNPVYYWLHQJDCS-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.59
Rot. Bonds3

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline (PubChem CID 115479704) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline
PubChem CID115479704
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline
SMILESCOc1cc(N)cc(Sc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C16H17NO3S/c1-18-12-7-11(17)8-14(9-12)21-13-3-4-15-16(10-13)20-6-2-5-19-15/h3-4,7-10H,2,5-6,17H2,1H3
InChIKeyFNPVYYWLHQJDCS-UHFFFAOYSA-N
XLogP3.59
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
CID 115478329
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
CID 115479688
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine
CID 115479928
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline
CID 115478280
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine
CID 115480334
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine
CID 114769914
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine
CID 115479936
dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7976559
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide
CID 7652740
7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61097278
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline (CID 115479704) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline is COc1cc(N)cc(Sc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline?
The InChIKey is FNPVYYWLHQJDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-18-12-7-11(17)8-14(9-12)21-13-3-4-15-16(10-13)20-6-2-5-19-15/h3-4,7-10H,2,5-6,17H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline has a molecular weight of 303.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline is sourced from PubChem (CID 115479704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).