2-ethyl-5-methoxy-1-benzothiophene-7-thiol

C11H12OS2 — CID 131057574

IUPAC2-ethyl-5-methoxy-1-benzothiophene-7-thiol
SMILESCCc1cc2cc(OC)cc(S)c2s1
InChIInChI=1S/C11H12OS2/c1-3-9-5-7-4-8(12-2)6-10(13)11(7)14-9/h4-6,13H,3H2,1-2H3
InChIKeySWSBFKDBURTLDA-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.76
Rot. Bonds2

About 2-ethyl-5-methoxy-1-benzothiophene-7-thiol

2-ethyl-5-methoxy-1-benzothiophene-7-thiol (PubChem CID 131057574) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-ethyl-5-methoxy-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name2-ethyl-5-methoxy-1-benzothiophene-7-thiol
PubChem CID131057574
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Name2-ethyl-5-methoxy-1-benzothiophene-7-thiol
SMILESCCc1cc2cc(OC)cc(S)c2s1
InChIInChI=1S/C11H12OS2/c1-3-9-5-7-4-8(12-2)6-10(13)11(7)14-9/h4-6,13H,3H2,1-2H3
InChIKeySWSBFKDBURTLDA-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-5-methoxy-7-methyl-1-benzothiophene
CID 130805587
7-ethyl-2-fluoro-5-methoxy-1-benzothiophene
CID 131097093
2-ethyl-7-methoxy-1-benzothiophen-6-ol
CID 131057609
2-ethyl-5-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130898665
5-iodo-2-methoxy-1-benzothiophene-7-thiol
CID 131169474
5-chloro-2-methoxy-1-benzothiophene-7-thiol
CID 131076226
2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile
CID 131096291
2-ethyl-4-methoxythiophene
CID 154327476
5-methoxy-7-sulfanyl-1-benzothiophen-3-ol
CID 131196100
2-ethyl-5-(4-methoxyphenyl)thiophene
CID 21064460
2-iodo-6-methoxy-1-benzothiophene-4-thiol
CID 131190913
2-ethyl-4,6-dimethylthieno[2,3-c]furan
CID 15474052

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methoxy-1-benzothiophene-7-thiol?
The IUPAC name of 2-ethyl-5-methoxy-1-benzothiophene-7-thiol (CID 131057574) is 2-ethyl-5-methoxy-1-benzothiophene-7-thiol.
What is the SMILES notation for 2-ethyl-5-methoxy-1-benzothiophene-7-thiol?
The canonical SMILES for 2-ethyl-5-methoxy-1-benzothiophene-7-thiol is CCc1cc2cc(OC)cc(S)c2s1.
What is the InChIKey of 2-ethyl-5-methoxy-1-benzothiophene-7-thiol?
The InChIKey is SWSBFKDBURTLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS2/c1-3-9-5-7-4-8(12-2)6-10(13)11(7)14-9/h4-6,13H,3H2,1-2H3.
What are the key properties of 2-ethyl-5-methoxy-1-benzothiophene-7-thiol?
2-ethyl-5-methoxy-1-benzothiophene-7-thiol has a molecular weight of 224.35 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methoxy-1-benzothiophene-7-thiol is sourced from PubChem (CID 131057574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).