3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one

C8H10OS — CID 134863553

IUPAC3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one
SMILESO=C1C=C2CSCC2CC1
InChIInChI=1S/C8H10OS/c9-8-2-1-6-4-10-5-7(6)3-8/h3,6H,1-2,4-5H2
InChIKeySXAVGOOPCOMTSH-UHFFFAOYSA-N
MW154.23 g/mol
LogP1.64
Rot. Bonds

About 3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one

3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one (PubChem CID 134863553) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is 3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one.

Molecular Properties

Compound Name3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one
PubChem CID134863553
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one
SMILESO=C1C=C2CSCC2CC1
InChIInChI=1S/C8H10OS/c9-8-2-1-6-4-10-5-7(6)3-8/h3,6H,1-2,4-5H2
InChIKeySXAVGOOPCOMTSH-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

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Frequently Asked Questions

What is the IUPAC name of 3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one?
The IUPAC name of 3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one (CID 134863553) is 3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one.
What is the SMILES notation for 3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one?
The canonical SMILES for 3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one is O=C1C=C2CSCC2CC1.
What is the InChIKey of 3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one?
The InChIKey is SXAVGOOPCOMTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c9-8-2-1-6-4-10-5-7(6)3-8/h3,6H,1-2,4-5H2.
What are the key properties of 3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one?
3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-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 3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one is sourced from PubChem (CID 134863553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).