8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline

C15H21NOS — CID 115076813

IUPAC8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(OCC3CCCSC3)c1)CNCC2
InChIInChI=1S/C15H21NOS/c1-4-13-6-7-16-9-14(13)15(5-1)17-10-12-3-2-8-18-11-12/h1,4-5,12,16H,2-3,6-11H2
InChIKeyQWYSSOKIQBJKLG-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.85
Rot. Bonds3

About 8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline

8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 115076813) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
PubChem CID115076813
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(OCC3CCCSC3)c1)CNCC2
InChIInChI=1S/C15H21NOS/c1-4-13-6-7-16-9-14(13)15(5-1)17-10-12-3-2-8-18-11-12/h1,4-5,12,16H,2-3,6-11H2
InChIKeyQWYSSOKIQBJKLG-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
CID 115076783
8-(cyclobutylmethoxy)-1,2,3,4-tetrahydroisoquinoline
CID 115076665
8-(oxan-4-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
CID 115076793
8-(thian-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
CID 115076723
8-[(3,3-dimethylcyclohexyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076763
8-[(1-methylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076740
4-(thian-4-ylmethoxy)-2,3-dihydro-1H-isoindole
CID 115075868
5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
CID 115076151
4-(azetidin-3-ylmethoxy)-2,3-dihydro-1H-isoindole
CID 115075810
5-(thian-3-ylmethoxy)-2,3-dihydro-1H-indole
CID 115074629
8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076784
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 67445125

Frequently Asked Questions

What is the IUPAC name of 8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline (CID 115076813) is 8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline is c1cc2c(c(OCC3CCCSC3)c1)CNCC2.
What is the InChIKey of 8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is QWYSSOKIQBJKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-4-13-6-7-16-9-14(13)15(5-1)17-10-12-3-2-8-18-11-12/h1,4-5,12,16H,2-3,6-11H2.
What are the key properties of 8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 263.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(thian-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 115076813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).