3,4-dihydroisoquinoline;sulfane

C9H11NS — CID 87761448

IUPAC3,4-dihydroisoquinoline;sulfane
SMILESC1=NCCc2ccccc21.S
InChIInChI=1S/C9H9N.H2S/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,7H,5-6H2;1H2
InChIKeyATSINEAUUWZFGB-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.77
Rot. Bonds

About 3,4-dihydroisoquinoline;sulfane

3,4-dihydroisoquinoline;sulfane (PubChem CID 87761448) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 3,4-dihydroisoquinoline;sulfane.

Molecular Properties

Compound Name3,4-dihydroisoquinoline;sulfane
PubChem CID87761448
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name3,4-dihydroisoquinoline;sulfane
SMILESC1=NCCc2ccccc21.S
InChIInChI=1S/C9H9N.H2S/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,7H,5-6H2;1H2
InChIKeyATSINEAUUWZFGB-UHFFFAOYSA-N
XLogP1.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroisoquinoline;sulfane?
The IUPAC name of 3,4-dihydroisoquinoline;sulfane (CID 87761448) is 3,4-dihydroisoquinoline;sulfane.
What is the SMILES notation for 3,4-dihydroisoquinoline;sulfane?
The canonical SMILES for 3,4-dihydroisoquinoline;sulfane is C1=NCCc2ccccc21.S.
What is the InChIKey of 3,4-dihydroisoquinoline;sulfane?
The InChIKey is ATSINEAUUWZFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.H2S/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,7H,5-6H2;1H2.
What are the key properties of 3,4-dihydroisoquinoline;sulfane?
3,4-dihydroisoquinoline;sulfane has a molecular weight of 165.26 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroisoquinoline;sulfane is sourced from PubChem (CID 87761448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).