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

C12H13NOS — CID 59542260

IUPAC(4aR,9bR)-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one
SMILESC[C@@]12CCC(=O)N[C@@H]1c1ccccc1S2
InChIInChI=1S/C12H13NOS/c1-12-7-6-10(14)13-11(12)8-4-2-3-5-9(8)15-12/h2-5,11H,6-7H2,1H3,(H,13,14)/t11-,12-/m1/s1
InChIKeyTYHMJPRLSLMSJL-VXGBXAGGSA-N
MW219.31 g/mol
LogP2.50
Rot. Bonds

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

(4aR,9bR)-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one (PubChem CID 59542260) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is (4aR,9bR)-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name(4aR,9bR)-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one
PubChem CID59542260
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name(4aR,9bR)-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one
SMILESC[C@@]12CCC(=O)N[C@@H]1c1ccccc1S2
InChIInChI=1S/C12H13NOS/c1-12-7-6-10(14)13-11(12)8-4-2-3-5-9(8)15-12/h2-5,11H,6-7H2,1H3,(H,13,14)/t11-,12-/m1/s1
InChIKeyTYHMJPRLSLMSJL-VXGBXAGGSA-N
XLogP2.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.50
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-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one?
The IUPAC name of (4aR,9bR)-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one (CID 59542260) is (4aR,9bR)-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one.
What is the SMILES notation for (4aR,9bR)-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one?
The canonical SMILES for (4aR,9bR)-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one is C[C@@]12CCC(=O)N[C@@H]1c1ccccc1S2.
What is the InChIKey of (4aR,9bR)-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one?
The InChIKey is TYHMJPRLSLMSJL-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H13NOS/c1-12-7-6-10(14)13-11(12)8-4-2-3-5-9(8)15-12/h2-5,11H,6-7H2,1H3,(H,13,14)/t11-,12-/m1/s1.
What are the key properties of (4aR,9bR)-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one?
(4aR,9bR)-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one has a molecular weight of 219.31 g/mol, XLogP of 2.50, 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-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 59542260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).