1-(thietan-2-yl)isoquinoline

C12H11NS — CID 143276682

IUPAC1-(thietan-2-yl)isoquinoline
SMILESc1ccc2c(C3CCS3)nccc2c1
InChIInChI=1S/C12H11NS/c1-2-4-10-9(3-1)5-7-13-12(10)11-6-8-14-11/h1-5,7,11H,6,8H2
InChIKeyUDRNIHCUSPUEBG-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.41
Rot. Bonds1

About 1-(thietan-2-yl)isoquinoline

1-(thietan-2-yl)isoquinoline (PubChem CID 143276682) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 1-(thietan-2-yl)isoquinoline.

Molecular Properties

Compound Name1-(thietan-2-yl)isoquinoline
PubChem CID143276682
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name1-(thietan-2-yl)isoquinoline
SMILESc1ccc2c(C3CCS3)nccc2c1
InChIInChI=1S/C12H11NS/c1-2-4-10-9(3-1)5-7-13-12(10)11-6-8-14-11/h1-5,7,11H,6,8H2
InChIKeyUDRNIHCUSPUEBG-UHFFFAOYSA-N
XLogP3.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(thietan-2-yl)isoquinoline?
The IUPAC name of 1-(thietan-2-yl)isoquinoline (CID 143276682) is 1-(thietan-2-yl)isoquinoline.
What is the SMILES notation for 1-(thietan-2-yl)isoquinoline?
The canonical SMILES for 1-(thietan-2-yl)isoquinoline is c1ccc2c(C3CCS3)nccc2c1.
What is the InChIKey of 1-(thietan-2-yl)isoquinoline?
The InChIKey is UDRNIHCUSPUEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c1-2-4-10-9(3-1)5-7-13-12(10)11-6-8-14-11/h1-5,7,11H,6,8H2.
What are the key properties of 1-(thietan-2-yl)isoquinoline?
1-(thietan-2-yl)isoquinoline has a molecular weight of 201.29 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thietan-2-yl)isoquinoline is sourced from PubChem (CID 143276682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).