(3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one

C8H10OS — CID 57022150

IUPAC(3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one
SMILESO=C1C=CCC2CSC[C@@H]12
InChIInChI=1S/C8H10OS/c9-8-3-1-2-6-4-10-5-7(6)8/h1,3,6-7H,2,4-5H2/t6?,7-/m1/s1
InChIKeyKMNZREQQIOLAFM-COBSHVIPSA-N
MW154.23 g/mol
LogP1.49
Rot. Bonds

About (3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one

(3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one (PubChem CID 57022150) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is (3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one.

Molecular Properties

Compound Name(3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one
PubChem CID57022150
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name(3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one
SMILESO=C1C=CCC2CSC[C@@H]12
InChIInChI=1S/C8H10OS/c9-8-3-1-2-6-4-10-5-7(6)8/h1,3,6-7H,2,4-5H2/t6?,7-/m1/s1
InChIKeyKMNZREQQIOLAFM-COBSHVIPSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one?
The IUPAC name of (3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one (CID 57022150) is (3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one.
What is the SMILES notation for (3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one?
The canonical SMILES for (3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one is O=C1C=CCC2CSC[C@@H]12.
What is the InChIKey of (3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one?
The InChIKey is KMNZREQQIOLAFM-COBSHVIPSA-N. The full InChI is InChI=1S/C8H10OS/c9-8-3-1-2-6-4-10-5-7(6)8/h1,3,6-7H,2,4-5H2/t6?,7-/m1/s1.
What are the key properties of (3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one?
(3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one has a molecular weight of 154.23 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one is sourced from PubChem (CID 57022150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).