8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline

C15H21NOS — CID 115076784

IUPAC8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESCC1(COc2cccc3c2CNCC3)CCSC1
InChIInChI=1S/C15H21NOS/c1-15(6-8-18-11-15)10-17-14-4-2-3-12-5-7-16-9-13(12)14/h2-4,16H,5-11H2,1H3
InChIKeyKVUPGQKCMFXMJZ-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.85
Rot. Bonds3

About 8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline

8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 115076784) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
PubChem CID115076784
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESCC1(COc2cccc3c2CNCC3)CCSC1
InChIInChI=1S/C15H21NOS/c1-15(6-8-18-11-15)10-17-14-4-2-3-12-5-7-16-9-13(12)14/h2-4,16H,5-11H2,1H3
InChIKeyKVUPGQKCMFXMJZ-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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Frequently Asked Questions

What is the IUPAC name of 8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline (CID 115076784) is 8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline is CC1(COc2cccc3c2CNCC3)CCSC1.
What is the InChIKey of 8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is KVUPGQKCMFXMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-15(6-8-18-11-15)10-17-14-4-2-3-12-5-7-16-9-13(12)14/h2-4,16H,5-11H2,1H3.
What are the key properties of 8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
8-[(3-methylthiolan-3-yl)methoxy]-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-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 115076784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).