2,3,3a,4-tetrahydro-1-benzothiophene

C8H10S — CID 19831276

IUPAC2,3,3a,4-tetrahydro-1-benzothiophene
SMILESC1=CCC2CCSC2=C1
InChIInChI=1S/C8H10S/c1-2-4-8-7(3-1)5-6-9-8/h1-2,4,7H,3,5-6H2
InChIKeyKELIOZMTDOSCMM-UHFFFAOYSA-N
MW138.24 g/mol
LogP2.58
Rot. Bonds

About 2,3,3a,4-tetrahydro-1-benzothiophene

2,3,3a,4-tetrahydro-1-benzothiophene (PubChem CID 19831276) has the molecular formula C8H10S and a molecular weight of 138.24 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1-benzothiophene
PubChem CID19831276
Molecular FormulaC8H10S
Molecular Weight138.24 g/mol
Exact Mass138.05
IUPAC Name2,3,3a,4-tetrahydro-1-benzothiophene
SMILESC1=CCC2CCSC2=C1
InChIInChI=1S/C8H10S/c1-2-4-8-7(3-1)5-6-9-8/h1-2,4,7H,3,5-6H2
InChIKeyKELIOZMTDOSCMM-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1-benzothiophene?
The IUPAC name of 2,3,3a,4-tetrahydro-1-benzothiophene (CID 19831276) is 2,3,3a,4-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1-benzothiophene?
The canonical SMILES for 2,3,3a,4-tetrahydro-1-benzothiophene is C1=CCC2CCSC2=C1.
What is the InChIKey of 2,3,3a,4-tetrahydro-1-benzothiophene?
The InChIKey is KELIOZMTDOSCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S/c1-2-4-8-7(3-1)5-6-9-8/h1-2,4,7H,3,5-6H2.
What are the key properties of 2,3,3a,4-tetrahydro-1-benzothiophene?
2,3,3a,4-tetrahydro-1-benzothiophene has a molecular weight of 138.24 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1-benzothiophene is sourced from PubChem (CID 19831276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).