6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline

C16H14N2S — CID 166359977

IUPAC6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline
SMILESc1cncc(CSCc2ccc3cnccc3c2)c1
InChIInChI=1S/C16H14N2S/c1-2-14(9-17-6-1)12-19-11-13-3-4-16-10-18-7-5-15(16)8-13/h1-10H,11-12H2
InChIKeyKEUFDOQJCMQSPW-UHFFFAOYSA-N
MW266.37 g/mol
LogP4.06
Rot. Bonds4

About 6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline

6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline (PubChem CID 166359977) has the molecular formula C16H14N2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline.

Molecular Properties

Compound Name6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline
PubChem CID166359977
Molecular FormulaC16H14N2S
Molecular Weight266.37 g/mol
Exact Mass266.09
IUPAC Name6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline
SMILESc1cncc(CSCc2ccc3cnccc3c2)c1
InChIInChI=1S/C16H14N2S/c1-2-14(9-17-6-1)12-19-11-13-3-4-16-10-18-7-5-15(16)8-13/h1-10H,11-12H2
InChIKeyKEUFDOQJCMQSPW-UHFFFAOYSA-N
XLogP4.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzylsulfanylmethyl)pyridine
CID 3025143
3-(ethylsulfanylmethyl)pyridine
CID 3025109
6-(2-bromoethyl)isoquinoline
CID 130757388
6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline
CID 166360308
7-benzylisoquinoline
CID 21192449
3-(ethynylsulfanylmethyl)pyridine
CID 69152778
N-(isoquinolin-6-ylmethyl)-1-pyridin-4-ylmethanamine
CID 107037686
2-isoquinolin-6-ylacetic acid
CID 19098542
3-(phenylsulfanylmethyl)pyridine;hydrochloride
CID 71374325
2-methyl-1-(pyridin-3-ylmethylsulfanyl)propan-2-amine
CID 66230417
3-(but-2-ynylsulfanylmethyl)pyridine
CID 130709571
1-isoquinolin-6-yl-4-phenylbutan-2-one
CID 58367623

Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline?
The IUPAC name of 6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline (CID 166359977) is 6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline.
What is the SMILES notation for 6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline?
The canonical SMILES for 6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline is c1cncc(CSCc2ccc3cnccc3c2)c1.
What is the InChIKey of 6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline?
The InChIKey is KEUFDOQJCMQSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S/c1-2-14(9-17-6-1)12-19-11-13-3-4-16-10-18-7-5-15(16)8-13/h1-10H,11-12H2.
What are the key properties of 6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline?
6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline has a molecular weight of 266.37 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline is sourced from PubChem (CID 166359977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).