1,3,3a,4-tetrahydro-2-benzothiophen-4-ol

C8H10OS — CID 162453605

IUPAC1,3,3a,4-tetrahydro-2-benzothiophen-4-ol
SMILESOC1C=CC=C2CSCC21
InChIInChI=1S/C8H10OS/c9-8-3-1-2-6-4-10-5-7(6)8/h1-3,7-9H,4-5H2
InChIKeyIDTJSWDHJXWECV-UHFFFAOYSA-N
MW154.23 g/mol
LogP1.21
Rot. Bonds

About 1,3,3a,4-tetrahydro-2-benzothiophen-4-ol

1,3,3a,4-tetrahydro-2-benzothiophen-4-ol (PubChem CID 162453605) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is 1,3,3a,4-tetrahydro-2-benzothiophen-4-ol.

Molecular Properties

Compound Name1,3,3a,4-tetrahydro-2-benzothiophen-4-ol
PubChem CID162453605
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name1,3,3a,4-tetrahydro-2-benzothiophen-4-ol
SMILESOC1C=CC=C2CSCC21
InChIInChI=1S/C8H10OS/c9-8-3-1-2-6-4-10-5-7(6)8/h1-3,7-9H,4-5H2
InChIKeyIDTJSWDHJXWECV-UHFFFAOYSA-N
XLogP1.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4-tetrahydro-2-benzothiophen-4-ol?
The IUPAC name of 1,3,3a,4-tetrahydro-2-benzothiophen-4-ol (CID 162453605) is 1,3,3a,4-tetrahydro-2-benzothiophen-4-ol.
What is the SMILES notation for 1,3,3a,4-tetrahydro-2-benzothiophen-4-ol?
The canonical SMILES for 1,3,3a,4-tetrahydro-2-benzothiophen-4-ol is OC1C=CC=C2CSCC21.
What is the InChIKey of 1,3,3a,4-tetrahydro-2-benzothiophen-4-ol?
The InChIKey is IDTJSWDHJXWECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c9-8-3-1-2-6-4-10-5-7(6)8/h1-3,7-9H,4-5H2.
What are the key properties of 1,3,3a,4-tetrahydro-2-benzothiophen-4-ol?
1,3,3a,4-tetrahydro-2-benzothiophen-4-ol has a molecular weight of 154.23 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4-tetrahydro-2-benzothiophen-4-ol is sourced from PubChem (CID 162453605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).