2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline

C15H23NO3S2 — CID 70544218

IUPAC2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline
SMILESCc1ccc2c(c1)N(CCSS(=O)(=O)O)C(C)(C)CC2C
InChIInChI=1S/C15H23NO3S2/c1-11-5-6-13-12(2)10-15(3,4)16(14(13)9-11)7-8-20-21(17,18)19/h5-6,9,12H,7-8,10H2,1-4H3,(H,17,18,19)
InChIKeyOMJTWMBMVKZKPA-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.62
Rot. Bonds4

About 2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline

2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline (PubChem CID 70544218) has the molecular formula C15H23NO3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline.

Molecular Properties

Compound Name2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline
PubChem CID70544218
Molecular FormulaC15H23NO3S2
Molecular Weight329.49 g/mol
Exact Mass329.11
IUPAC Name2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline
SMILESCc1ccc2c(c1)N(CCSS(=O)(=O)O)C(C)(C)CC2C
InChIInChI=1S/C15H23NO3S2/c1-11-5-6-13-12(2)10-15(3,4)16(14(13)9-11)7-8-20-21(17,18)19/h5-6,9,12H,7-8,10H2,1-4H3,(H,17,18,19)
InChIKeyOMJTWMBMVKZKPA-UHFFFAOYSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline?
The IUPAC name of 2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline (CID 70544218) is 2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline.
What is the SMILES notation for 2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline?
The canonical SMILES for 2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline is Cc1ccc2c(c1)N(CCSS(=O)(=O)O)C(C)(C)CC2C.
What is the InChIKey of 2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline?
The InChIKey is OMJTWMBMVKZKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S2/c1-11-5-6-13-12(2)10-15(3,4)16(14(13)9-11)7-8-20-21(17,18)19/h5-6,9,12H,7-8,10H2,1-4H3,(H,17,18,19).
What are the key properties of 2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline?
2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline has a molecular weight of 329.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline is sourced from PubChem (CID 70544218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).