(4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine

C12H15NS — CID 59542445

IUPAC(4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine
SMILESC[C@@]12CCCN[C@@H]1c1ccccc1S2
InChIInChI=1S/C12H15NS/c1-12-7-4-8-13-11(12)9-5-2-3-6-10(9)14-12/h2-3,5-6,11,13H,4,7-8H2,1H3/t11-,12-/m1/s1
InChIKeyFVLXPYVYRMTNBO-VXGBXAGGSA-N
MW205.33 g/mol
LogP2.98
Rot. Bonds

About (4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine

(4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine (PubChem CID 59542445) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is (4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name(4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine
PubChem CID59542445
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name(4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine
SMILESC[C@@]12CCCN[C@@H]1c1ccccc1S2
InChIInChI=1S/C12H15NS/c1-12-7-4-8-13-11(12)9-5-2-3-6-10(9)14-12/h2-3,5-6,11,13H,4,7-8H2,1H3/t11-,12-/m1/s1
InChIKeyFVLXPYVYRMTNBO-VXGBXAGGSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of (4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine (CID 59542445) is (4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for (4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for (4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine is C[C@@]12CCCN[C@@H]1c1ccccc1S2.
What is the InChIKey of (4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is FVLXPYVYRMTNBO-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H15NS/c1-12-7-4-8-13-11(12)9-5-2-3-6-10(9)14-12/h2-3,5-6,11,13H,4,7-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of (4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine?
(4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 205.33 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 59542445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).