7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol

C11H12OS2 — CID 131223384

IUPAC7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol
SMILESCCc1ccc(SC)c2c(O)csc12
InChIInChI=1S/C11H12OS2/c1-3-7-4-5-9(13-2)10-8(12)6-14-11(7)10/h4-6,12H,3H2,1-2H3
InChIKeyIIAPNNHFVXTTRH-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.89
Rot. Bonds2

About 7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol

7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol (PubChem CID 131223384) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol.

Molecular Properties

Compound Name7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol
PubChem CID131223384
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Name7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol
SMILESCCc1ccc(SC)c2c(O)csc12
InChIInChI=1S/C11H12OS2/c1-3-7-4-5-9(13-2)10-8(12)6-14-11(7)10/h4-6,12H,3H2,1-2H3
InChIKeyIIAPNNHFVXTTRH-UHFFFAOYSA-N
XLogP3.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol?
The IUPAC name of 7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol (CID 131223384) is 7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol.
What is the SMILES notation for 7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol?
The canonical SMILES for 7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol is CCc1ccc(SC)c2c(O)csc12.
What is the InChIKey of 7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol?
The InChIKey is IIAPNNHFVXTTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS2/c1-3-7-4-5-9(13-2)10-8(12)6-14-11(7)10/h4-6,12H,3H2,1-2H3.
What are the key properties of 7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol?
7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol has a molecular weight of 224.35 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol is sourced from PubChem (CID 131223384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).