6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C15H23NO2S — CID 64657442

IUPAC6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOCCCS(=O)C1CCCc2ccccc2C1N
InChIInChI=1S/C15H23NO2S/c1-18-10-5-11-19(17)14-9-4-7-12-6-2-3-8-13(12)15(14)16/h2-3,6,8,14-15H,4-5,7,9-11,16H2,1H3
InChIKeyYQBGAEVESYOJRD-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.18
Rot. Bonds5

About 6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 64657442) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID64657442
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOCCCS(=O)C1CCCc2ccccc2C1N
InChIInChI=1S/C15H23NO2S/c1-18-10-5-11-19(17)14-9-4-7-12-6-2-3-8-13(12)15(14)16/h2-3,6,8,14-15H,4-5,7,9-11,16H2,1H3
InChIKeyYQBGAEVESYOJRD-UHFFFAOYSA-N
XLogP2.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine with MolForge

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Related Compounds

N-ethyl-2-(3-methoxypropylsulfinyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64659795
2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 104648344
6-(2-bromophenyl)sulfinyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64653464
5-methoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pentan-1-amine
CID 112754245
1-methoxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-amine
CID 63772832
3-[3-methoxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
CID 111799443
3-amino-4-methoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 116593963
N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 107760436
6-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43127864
5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ol
CID 13125681
2-N-ethyl-2-N-(2-methoxyethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine
CID 61447898
6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64614223

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 64657442) is 6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is COCCCS(=O)C1CCCc2ccccc2C1N.
What is the InChIKey of 6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is YQBGAEVESYOJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-18-10-5-11-19(17)14-9-4-7-12-6-2-3-8-13(12)15(14)16/h2-3,6,8,14-15H,4-5,7,9-11,16H2,1H3.
What are the key properties of 6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 281.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 64657442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).