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

C8H14S — CID 91717726

IUPAC(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESC1CC[C@@H]2SCC[C@H]2C1
InChIInChI=1S/C8H14S/c1-2-4-8-7(3-1)5-6-9-8/h7-8H,1-6H2/t7-,8+/m1/s1
InChIKeyNZOBCFVNZQYCCZ-SFYZADRCSA-N
MW142.27 g/mol
LogP2.68
Rot. Bonds

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

(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (PubChem CID 91717726) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.

Molecular Properties

Compound Name(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
PubChem CID91717726
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESC1CC[C@@H]2SCC[C@H]2C1
InChIInChI=1S/C8H14S/c1-2-4-8-7(3-1)5-6-9-8/h7-8H,1-6H2/t7-,8+/m1/s1
InChIKeyNZOBCFVNZQYCCZ-SFYZADRCSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The IUPAC name of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (CID 91717726) is (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.
What is the SMILES notation for (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The canonical SMILES for (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is C1CC[C@@H]2SCC[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The InChIKey is NZOBCFVNZQYCCZ-SFYZADRCSA-N. The full InChI is InChI=1S/C8H14S/c1-2-4-8-7(3-1)5-6-9-8/h7-8H,1-6H2/t7-,8+/m1/s1.
What are the key properties of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene has a molecular weight of 142.27 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is sourced from PubChem (CID 91717726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).