3-chloro-7-methylsulfanylisoquinoline

C10H8ClNS — CID 171157638

IUPAC3-chloro-7-methylsulfanylisoquinoline
SMILESCSc1ccc2cc(Cl)ncc2c1
InChIInChI=1S/C10H8ClNS/c1-13-9-3-2-7-5-10(11)12-6-8(7)4-9/h2-6H,1H3
InChIKeyHHCBNOCNLFCHGK-UHFFFAOYSA-N
MW209.70 g/mol
LogP3.61
Rot. Bonds1

About 3-chloro-7-methylsulfanylisoquinoline

3-chloro-7-methylsulfanylisoquinoline (PubChem CID 171157638) has the molecular formula C10H8ClNS and a molecular weight of 209.70 g/mol. Its IUPAC name is 3-chloro-7-methylsulfanylisoquinoline.

Molecular Properties

Compound Name3-chloro-7-methylsulfanylisoquinoline
PubChem CID171157638
Molecular FormulaC10H8ClNS
Molecular Weight209.70 g/mol
Exact Mass209.01
IUPAC Name3-chloro-7-methylsulfanylisoquinoline
SMILESCSc1ccc2cc(Cl)ncc2c1
InChIInChI=1S/C10H8ClNS/c1-13-9-3-2-7-5-10(11)12-6-8(7)4-9/h2-6H,1H3
InChIKeyHHCBNOCNLFCHGK-UHFFFAOYSA-N
XLogP3.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.70
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-methylsulfanylisoquinoline?
The IUPAC name of 3-chloro-7-methylsulfanylisoquinoline (CID 171157638) is 3-chloro-7-methylsulfanylisoquinoline.
What is the SMILES notation for 3-chloro-7-methylsulfanylisoquinoline?
The canonical SMILES for 3-chloro-7-methylsulfanylisoquinoline is CSc1ccc2cc(Cl)ncc2c1.
What is the InChIKey of 3-chloro-7-methylsulfanylisoquinoline?
The InChIKey is HHCBNOCNLFCHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNS/c1-13-9-3-2-7-5-10(11)12-6-8(7)4-9/h2-6H,1H3.
What are the key properties of 3-chloro-7-methylsulfanylisoquinoline?
3-chloro-7-methylsulfanylisoquinoline has a molecular weight of 209.70 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-methylsulfanylisoquinoline is sourced from PubChem (CID 171157638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).