3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde

C10H8O2S — CID 89324661

IUPAC3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde
SMILESO=CC1=CC2C=CSC2C=C1C=O
InChIInChI=1S/C10H8O2S/c11-5-8-3-7-1-2-13-10(7)4-9(8)6-12/h1-7,10H
InChIKeyRVRSUNXGSHAAKI-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.50
Rot. Bonds2

About 3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde

3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde (PubChem CID 89324661) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is 3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde.

Molecular Properties

Compound Name3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde
PubChem CID89324661
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Name3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde
SMILESO=CC1=CC2C=CSC2C=C1C=O
InChIInChI=1S/C10H8O2S/c11-5-8-3-7-1-2-13-10(7)4-9(8)6-12/h1-7,10H
InChIKeyRVRSUNXGSHAAKI-UHFFFAOYSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde?
The IUPAC name of 3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde (CID 89324661) is 3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde.
What is the SMILES notation for 3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde?
The canonical SMILES for 3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde is O=CC1=CC2C=CSC2C=C1C=O.
What is the InChIKey of 3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde?
The InChIKey is RVRSUNXGSHAAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c11-5-8-3-7-1-2-13-10(7)4-9(8)6-12/h1-7,10H.
What are the key properties of 3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde?
3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde has a molecular weight of 192.24 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde is sourced from PubChem (CID 89324661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).