(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide

C8H14O2S — CID 12602748

IUPAC(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide
SMILESO=S1(=O)C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C8H14O2S/c9-11(10)5-7-3-1-2-4-8(7)6-11/h7-8H,1-6H2/t7-,8+
InChIKeyVGQCRPHTIKWVRB-OCAPTIKFSA-N
MW174.26 g/mol
LogP1.22
Rot. Bonds

About (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide

(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide (PubChem CID 12602748) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide.

Molecular Properties

Compound Name(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide
PubChem CID12602748
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide
SMILESO=S1(=O)C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C8H14O2S/c9-11(10)5-7-3-1-2-4-8(7)6-11/h7-8H,1-6H2/t7-,8+
InChIKeyVGQCRPHTIKWVRB-OCAPTIKFSA-N
XLogP1.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide?
The IUPAC name of (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide (CID 12602748) is (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide.
What is the SMILES notation for (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide?
The canonical SMILES for (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide is O=S1(=O)C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide?
The InChIKey is VGQCRPHTIKWVRB-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H14O2S/c9-11(10)5-7-3-1-2-4-8(7)6-11/h7-8H,1-6H2/t7-,8+.
What are the key properties of (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide?
(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide has a molecular weight of 174.26 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide is sourced from PubChem (CID 12602748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).