6-chloro-1-methylsulfanylisoquinoline

C10H8ClNS — CID 119093013

IUPAC6-chloro-1-methylsulfanylisoquinoline
SMILESCSc1nccc2cc(Cl)ccc12
InChIInChI=1S/C10H8ClNS/c1-13-10-9-3-2-8(11)6-7(9)4-5-12-10/h2-6H,1H3
InChIKeyZCXIXZZUDDKLNK-UHFFFAOYSA-N
MW209.70 g/mol
LogP3.61
Rot. Bonds1

About 6-chloro-1-methylsulfanylisoquinoline

6-chloro-1-methylsulfanylisoquinoline (PubChem CID 119093013) has the molecular formula C10H8ClNS and a molecular weight of 209.70 g/mol. Its IUPAC name is 6-chloro-1-methylsulfanylisoquinoline.

Molecular Properties

Compound Name6-chloro-1-methylsulfanylisoquinoline
PubChem CID119093013
Molecular FormulaC10H8ClNS
Molecular Weight209.70 g/mol
Exact Mass209.01
IUPAC Name6-chloro-1-methylsulfanylisoquinoline
SMILESCSc1nccc2cc(Cl)ccc12
InChIInChI=1S/C10H8ClNS/c1-13-10-9-3-2-8(11)6-7(9)4-5-12-10/h2-6H,1H3
InChIKeyZCXIXZZUDDKLNK-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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methylsulfanylisoquinoline?
The IUPAC name of 6-chloro-1-methylsulfanylisoquinoline (CID 119093013) is 6-chloro-1-methylsulfanylisoquinoline.
What is the SMILES notation for 6-chloro-1-methylsulfanylisoquinoline?
The canonical SMILES for 6-chloro-1-methylsulfanylisoquinoline is CSc1nccc2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1-methylsulfanylisoquinoline?
The InChIKey is ZCXIXZZUDDKLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNS/c1-13-10-9-3-2-8(11)6-7(9)4-5-12-10/h2-6H,1H3.
What are the key properties of 6-chloro-1-methylsulfanylisoquinoline?
6-chloro-1-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 6-chloro-1-methylsulfanylisoquinoline is sourced from PubChem (CID 119093013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).