3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid

C15H17NO2S — CID 156549182

IUPAC3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid
SMILESCc1cc2c(S(=O)O)cc3c(c2cn1)CCCC3C
InChIInChI=1S/C15H17NO2S/c1-9-4-3-5-11-12(9)7-15(19(17)18)13-6-10(2)16-8-14(11)13/h6-9H,3-5H2,1-2H3,(H,17,18)
InChIKeyDKZLENDJKPKMSZ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.56
Rot. Bonds1

About 3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid

3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid (PubChem CID 156549182) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid.

Molecular Properties

Compound Name3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid
PubChem CID156549182
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid
SMILESCc1cc2c(S(=O)O)cc3c(c2cn1)CCCC3C
InChIInChI=1S/C15H17NO2S/c1-9-4-3-5-11-12(9)7-15(19(17)18)13-6-10(2)16-8-14(11)13/h6-9H,3-5H2,1-2H3,(H,17,18)
InChIKeyDKZLENDJKPKMSZ-UHFFFAOYSA-N
XLogP3.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid?
The IUPAC name of 3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid (CID 156549182) is 3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid.
What is the SMILES notation for 3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid?
The canonical SMILES for 3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid is Cc1cc2c(S(=O)O)cc3c(c2cn1)CCCC3C.
What is the InChIKey of 3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid?
The InChIKey is DKZLENDJKPKMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-9-4-3-5-11-12(9)7-15(19(17)18)13-6-10(2)16-8-14(11)13/h6-9H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid?
3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid has a molecular weight of 275.37 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline-5-sulfinic acid is sourced from PubChem (CID 156549182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).