2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

C10H18S — CID 13225231

IUPAC2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCCC1CC2CCCCC2S1
InChIInChI=1S/C10H18S/c1-2-9-7-8-5-3-4-6-10(8)11-9/h8-10H,2-7H2,1H3
InChIKeySSVSXHDPTLELGC-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.46
Rot. Bonds1

About 2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (PubChem CID 13225231) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.

Molecular Properties

Compound Name2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
PubChem CID13225231
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCCC1CC2CCCCC2S1
InChIInChI=1S/C10H18S/c1-2-9-7-8-5-3-4-6-10(8)11-9/h8-10H,2-7H2,1H3
InChIKeySSVSXHDPTLELGC-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The IUPAC name of 2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (CID 13225231) is 2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.
What is the SMILES notation for 2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The canonical SMILES for 2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is CCC1CC2CCCCC2S1.
What is the InChIKey of 2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The InChIKey is SSVSXHDPTLELGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-2-9-7-8-5-3-4-6-10(8)11-9/h8-10H,2-7H2,1H3.
What are the key properties of 2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene has a molecular weight of 170.32 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is sourced from PubChem (CID 13225231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).