3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine

C18H17NS — CID 3053918

IUPAC3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine
SMILESCC1NCc2c(sc3ccccc23)C1c1ccccc1
InChIInChI=1S/C18H17NS/c1-12-17(13-7-3-2-4-8-13)18-15(11-19-12)14-9-5-6-10-16(14)20-18/h2-10,12,17,19H,11H2,1H3
InChIKeyVCOXEBVLWQLYJA-UHFFFAOYSA-N
MW279.41 g/mol
LogP4.52
Rot. Bonds1

About 3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine

3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine (PubChem CID 3053918) has the molecular formula C18H17NS and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Name3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine
PubChem CID3053918
Molecular FormulaC18H17NS
Molecular Weight279.41 g/mol
Exact Mass279.11
IUPAC Name3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine
SMILESCC1NCc2c(sc3ccccc23)C1c1ccccc1
InChIInChI=1S/C18H17NS/c1-12-17(13-7-3-2-4-8-13)18-15(11-19-12)14-9-5-6-10-16(14)20-18/h2-10,12,17,19H,11H2,1H3
InChIKeyVCOXEBVLWQLYJA-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine (CID 3053918) is 3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine is CC1NCc2c(sc3ccccc23)C1c1ccccc1.
What is the InChIKey of 3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is VCOXEBVLWQLYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NS/c1-12-17(13-7-3-2-4-8-13)18-15(11-19-12)14-9-5-6-10-16(14)20-18/h2-10,12,17,19H,11H2,1H3.
What are the key properties of 3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine?
3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 279.41 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 3053918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).