3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one

C8H10OS — CID 70069088

IUPAC3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one
SMILESO=C1CCC=C2CSCC12
InChIInChI=1S/C8H10OS/c9-8-3-1-2-6-4-10-5-7(6)8/h2,7H,1,3-5H2
InChIKeySNJZDWHYUJGNOC-UHFFFAOYSA-N
MW154.23 g/mol
LogP1.64
Rot. Bonds

About 3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one

3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one (PubChem CID 70069088) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is 3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one.

Molecular Properties

Compound Name3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one
PubChem CID70069088
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one
SMILESO=C1CCC=C2CSCC12
InChIInChI=1S/C8H10OS/c9-8-3-1-2-6-4-10-5-7(6)8/h2,7H,1,3-5H2
InChIKeySNJZDWHYUJGNOC-UHFFFAOYSA-N
XLogP1.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-Oxotetrahydrobenzo[b]thiophene
CID 129794489
1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone
CID 12604266
3a,4,5,7a-tetrahydro-3H-1-benzothiophen-2-one
CID 13568625
3a,4,5,6-tetrahydro-3H-1-benzothiophen-2-one
CID 13568626
1-[(1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone
CID 13615969
(2R,3S,6S)-3,6-dimethyl-2-[(E)-pent-1-enyl]thian-4-one
CID 101576911
1-(4-Methyl-3,6-dihydro-2h-thiopyran-3-yl)ethanone
CID 129850546
3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one
CID 134863553
1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone
CID 134925570
1-[(1R,3R,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone
CID 134986367
5-Cyclohexylthiophen-3-one
CID 154711508
1-(3-Methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone
CID 14764249

Frequently Asked Questions

What is the IUPAC name of 3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one?
The IUPAC name of 3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one (CID 70069088) is 3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one.
What is the SMILES notation for 3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one?
The canonical SMILES for 3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one is O=C1CCC=C2CSCC12.
What is the InChIKey of 3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one?
The InChIKey is SNJZDWHYUJGNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c9-8-3-1-2-6-4-10-5-7(6)8/h2,7H,1,3-5H2.
What are the key properties of 3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one?
3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one has a molecular weight of 154.23 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one is sourced from PubChem (CID 70069088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).