(4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one

C12H12BrNOS — CID 59542290

IUPAC(4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one
SMILESC[C@@]12CCC(=O)N[C@@H]1c1cc(Br)ccc1S2
InChIInChI=1S/C12H12BrNOS/c1-12-5-4-10(15)14-11(12)8-6-7(13)2-3-9(8)16-12/h2-3,6,11H,4-5H2,1H3,(H,14,15)/t11-,12-/m1/s1
InChIKeyVDYHRPGJIIEVKG-VXGBXAGGSA-N
MW298.20 g/mol
LogP3.26
Rot. Bonds

About (4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one

(4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one (PubChem CID 59542290) has the molecular formula C12H12BrNOS and a molecular weight of 298.20 g/mol. Its IUPAC name is (4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name(4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one
PubChem CID59542290
Molecular FormulaC12H12BrNOS
Molecular Weight298.20 g/mol
Exact Mass296.98
IUPAC Name(4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one
SMILESC[C@@]12CCC(=O)N[C@@H]1c1cc(Br)ccc1S2
InChIInChI=1S/C12H12BrNOS/c1-12-5-4-10(15)14-11(12)8-6-7(13)2-3-9(8)16-12/h2-3,6,11H,4-5H2,1H3,(H,14,15)/t11-,12-/m1/s1
InChIKeyVDYHRPGJIIEVKG-VXGBXAGGSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one?
The IUPAC name of (4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one (CID 59542290) is (4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one.
What is the SMILES notation for (4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one?
The canonical SMILES for (4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one is C[C@@]12CCC(=O)N[C@@H]1c1cc(Br)ccc1S2.
What is the InChIKey of (4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one?
The InChIKey is VDYHRPGJIIEVKG-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H12BrNOS/c1-12-5-4-10(15)14-11(12)8-6-7(13)2-3-9(8)16-12/h2-3,6,11H,4-5H2,1H3,(H,14,15)/t11-,12-/m1/s1.
What are the key properties of (4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one?
(4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one has a molecular weight of 298.20 g/mol, XLogP of 3.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-8-bromo-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 59542290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).