(3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol

C9H14O2S — CID 11206235

IUPAC(3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol
SMILESC[C@]12C=CCC[C@H]1S(=O)C[C@@H]2O
InChIInChI=1S/C9H14O2S/c1-9-5-3-2-4-8(9)12(11)6-7(9)10/h3,5,7-8,10H,2,4,6H2,1H3/t7-,8+,9+,12?/m0/s1
InChIKeyGLSUWXUHASTVBY-QPFYHTCHSA-N
MW186.28 g/mol
LogP0.83
Rot. Bonds

About (3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol

(3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol (PubChem CID 11206235) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is (3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name(3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol
PubChem CID11206235
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name(3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol
SMILESC[C@]12C=CCC[C@H]1S(=O)C[C@@H]2O
InChIInChI=1S/C9H14O2S/c1-9-5-3-2-4-8(9)12(11)6-7(9)10/h3,5,7-8,10H,2,4,6H2,1H3/t7-,8+,9+,12?/m0/s1
InChIKeyGLSUWXUHASTVBY-QPFYHTCHSA-N
XLogP0.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol?
The IUPAC name of (3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol (CID 11206235) is (3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol.
What is the SMILES notation for (3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol?
The canonical SMILES for (3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol is C[C@]12C=CCC[C@H]1S(=O)C[C@@H]2O.
What is the InChIKey of (3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol?
The InChIKey is GLSUWXUHASTVBY-QPFYHTCHSA-N. The full InChI is InChI=1S/C9H14O2S/c1-9-5-3-2-4-8(9)12(11)6-7(9)10/h3,5,7-8,10H,2,4,6H2,1H3/t7-,8+,9+,12?/m0/s1.
What are the key properties of (3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol?
(3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol has a molecular weight of 186.28 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol is sourced from PubChem (CID 11206235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).