6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline

C12H14ClNS — CID 71580138

IUPAC6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline
SMILESCSC1=NC(C)(C)Cc2cc(Cl)ccc21
InChIInChI=1S/C12H14ClNS/c1-12(2)7-8-6-9(13)4-5-10(8)11(14-12)15-3/h4-6H,7H2,1-3H3
InChIKeyHYIOUGLRAMDVRN-UHFFFAOYSA-N
MW239.77 g/mol
LogP3.78
Rot. Bonds

About 6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline

6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline (PubChem CID 71580138) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline.

Molecular Properties

Compound Name6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline
PubChem CID71580138
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline
SMILESCSC1=NC(C)(C)Cc2cc(Cl)ccc21
InChIInChI=1S/C12H14ClNS/c1-12(2)7-8-6-9(13)4-5-10(8)11(14-12)15-3/h4-6H,7H2,1-3H3
InChIKeyHYIOUGLRAMDVRN-UHFFFAOYSA-N
XLogP3.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline?
The IUPAC name of 6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline (CID 71580138) is 6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline.
What is the SMILES notation for 6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline?
The canonical SMILES for 6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline is CSC1=NC(C)(C)Cc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline?
The InChIKey is HYIOUGLRAMDVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c1-12(2)7-8-6-9(13)4-5-10(8)11(14-12)15-3/h4-6H,7H2,1-3H3.
What are the key properties of 6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline?
6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline has a molecular weight of 239.77 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline is sourced from PubChem (CID 71580138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).