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

C8H14S — CID 91700602

IUPAC(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESC1CC[C@@H]2CSC[C@H]2C1
InChIInChI=1S/C8H14S/c1-2-4-8-6-9-5-7(8)3-1/h7-8H,1-6H2/t7-,8-/m1/s1
InChIKeySJXUGVWKLLOJDR-HTQZYQBOSA-N
MW142.27 g/mol
LogP2.54
Rot. Bonds

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

(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (PubChem CID 91700602) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is (3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.

Molecular Properties

Compound Name(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
PubChem CID91700602
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESC1CC[C@@H]2CSC[C@H]2C1
InChIInChI=1S/C8H14S/c1-2-4-8-6-9-5-7(8)3-1/h7-8H,1-6H2/t7-,8-/m1/s1
InChIKeySJXUGVWKLLOJDR-HTQZYQBOSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3,3a,4,5,6,7,7a-Octahydro-2-benzothiophene
CID 565574
Octahydrobenzothiophene
CID 567499
Dodecahydrodibenzothiophene
CID 14440857
5-Fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 163997485
Benzo[b]thiophene, octahydro-2-methyl (2alpha, 3abeta, 7abeta)-
CID 535099
2-Methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium
CID 5256278
Benzo[c]thiophene, octahydro-, cis-
CID 12602744
2-Iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 13032528
2-Methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium iodide
CID 176443603
5-Fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 44558396
8-Thiabicyclo[4.3.0]nonane S-oxide
CID 565415
7-Methyl-trans-8-thiabicyclo[4.3.0]nonane
CID 573235

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The IUPAC name of (3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (CID 91700602) is (3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.
What is the SMILES notation for (3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The canonical SMILES for (3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is C1CC[C@@H]2CSC[C@H]2C1.
What is the InChIKey of (3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The InChIKey is SJXUGVWKLLOJDR-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H14S/c1-2-4-8-6-9-5-7(8)3-1/h7-8H,1-6H2/t7-,8-/m1/s1.
What are the key properties of (3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene has a molecular weight of 142.27 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is sourced from PubChem (CID 91700602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).