(3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole

C12H11NOS — CID 87574497

IUPAC(3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole
SMILESC#CCN1SO[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C12H11NOS/c1-2-7-13-12-10-6-4-3-5-9(10)8-11(12)14-15-13/h1,3-6,11-12H,7-8H2/t11-,12+/m1/s1
InChIKeyXMJPQRLFWASZQG-NEPJUHHUSA-N
MW217.29 g/mol
LogP2.18
Rot. Bonds1

About (3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole

(3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole (PubChem CID 87574497) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is (3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole.

Molecular Properties

Compound Name(3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole
PubChem CID87574497
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name(3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole
SMILESC#CCN1SO[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C12H11NOS/c1-2-7-13-12-10-6-4-3-5-9(10)8-11(12)14-15-13/h1,3-6,11-12H,7-8H2/t11-,12+/m1/s1
InChIKeyXMJPQRLFWASZQG-NEPJUHHUSA-N
XLogP2.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3a,4,8b-Tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide
CID 10013378
(3aR,8bS)-2-chloro-1-methyl-2-prop-2-enyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole
CID 10468074
(3aS,8bR)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide
CID 11447160
(1R,2S)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-ol
CID 44138428
(3aS,8bR)-spiro[1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazole-2,1'-cyclohexane]
CID 44139026
(1S,2R)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-ol
CID 53306659
(3aS,8aR)-3,3a,8,8a-tetrahydroindeno[1,2-d][1,2,3]oxathiazole 2,2-dioxide
CID 57789269
(2R,3aR,8bS)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid
CID 174227174
(3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid
CID 174227175
(3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 102153160
(3aS,8bR)-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazole-2-thione
CID 131074085
(3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide
CID 134865065

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole?
The IUPAC name of (3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole (CID 87574497) is (3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole.
What is the SMILES notation for (3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole?
The canonical SMILES for (3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole is C#CCN1SO[C@@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of (3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole?
The InChIKey is XMJPQRLFWASZQG-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H11NOS/c1-2-7-13-12-10-6-4-3-5-9(10)8-11(12)14-15-13/h1,3-6,11-12H,7-8H2/t11-,12+/m1/s1.
What are the key properties of (3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole?
(3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole has a molecular weight of 217.29 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole is sourced from PubChem (CID 87574497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).