5-(sulfinoamino)isoquinoline

C9H8N2O2S — CID 67429142

IUPAC5-(sulfinoamino)isoquinoline
SMILESO=S(O)Nc1cccc2cnccc12
InChIInChI=1S/C9H8N2O2S/c12-14(13)11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H,(H,12,13)
InChIKeyQUOQTAKQDVGCCU-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.78
Rot. Bonds2

About 5-(sulfinoamino)isoquinoline

5-(sulfinoamino)isoquinoline (PubChem CID 67429142) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 5-(sulfinoamino)isoquinoline.

Molecular Properties

Compound Name5-(sulfinoamino)isoquinoline
PubChem CID67429142
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name5-(sulfinoamino)isoquinoline
SMILESO=S(O)Nc1cccc2cnccc12
InChIInChI=1S/C9H8N2O2S/c12-14(13)11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H,(H,12,13)
InChIKeyQUOQTAKQDVGCCU-UHFFFAOYSA-N
XLogP1.78
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.78
H-Bond Donors ≤ 52
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 5-(sulfinoamino)isoquinoline?
The IUPAC name of 5-(sulfinoamino)isoquinoline (CID 67429142) is 5-(sulfinoamino)isoquinoline.
What is the SMILES notation for 5-(sulfinoamino)isoquinoline?
The canonical SMILES for 5-(sulfinoamino)isoquinoline is O=S(O)Nc1cccc2cnccc12.
What is the InChIKey of 5-(sulfinoamino)isoquinoline?
The InChIKey is QUOQTAKQDVGCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c12-14(13)11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H,(H,12,13).
What are the key properties of 5-(sulfinoamino)isoquinoline?
5-(sulfinoamino)isoquinoline has a molecular weight of 208.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(sulfinoamino)isoquinoline is sourced from PubChem (CID 67429142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).