1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine

C14H17NS — CID 4596191

IUPAC1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)C1NCCc2c1sc1ccccc21
InChIInChI=1S/C14H17NS/c1-9(2)13-14-11(7-8-15-13)10-5-3-4-6-12(10)16-14/h3-6,9,13,15H,7-8H2,1-2H3
InChIKeyGLVTXPPAWNTQFP-UHFFFAOYSA-N
MW231.36 g/mol
LogP3.74
Rot. Bonds1

About 1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine

1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine (PubChem CID 4596191) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine
PubChem CID4596191
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)C1NCCc2c1sc1ccccc21
InChIInChI=1S/C14H17NS/c1-9(2)13-14-11(7-8-15-13)10-5-3-4-6-12(10)16-14/h3-6,9,13,15H,7-8H2,1-2H3
InChIKeyGLVTXPPAWNTQFP-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine (CID 4596191) is 1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine is CC(C)C1NCCc2c1sc1ccccc21.
What is the InChIKey of 1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is GLVTXPPAWNTQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-9(2)13-14-11(7-8-15-13)10-5-3-4-6-12(10)16-14/h3-6,9,13,15H,7-8H2,1-2H3.
What are the key properties of 1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine?
1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 231.36 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 4596191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).