4-chloro-7-ethoxy-1-benzothiophene-5-thiol

C10H9ClOS2 — CID 131096748

IUPAC4-chloro-7-ethoxy-1-benzothiophene-5-thiol
SMILESCCOc1cc(S)c(Cl)c2ccsc12
InChIInChI=1S/C10H9ClOS2/c1-2-12-7-5-8(13)9(11)6-3-4-14-10(6)7/h3-5,13H,2H2,1H3
InChIKeyYXQSQBSYMOYNRI-UHFFFAOYSA-N
MW244.77 g/mol
LogP4.24
Rot. Bonds2

About 4-chloro-7-ethoxy-1-benzothiophene-5-thiol

4-chloro-7-ethoxy-1-benzothiophene-5-thiol (PubChem CID 131096748) has the molecular formula C10H9ClOS2 and a molecular weight of 244.77 g/mol. Its IUPAC name is 4-chloro-7-ethoxy-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name4-chloro-7-ethoxy-1-benzothiophene-5-thiol
PubChem CID131096748
Molecular FormulaC10H9ClOS2
Molecular Weight244.77 g/mol
Exact Mass243.98
IUPAC Name4-chloro-7-ethoxy-1-benzothiophene-5-thiol
SMILESCCOc1cc(S)c(Cl)c2ccsc12
InChIInChI=1S/C10H9ClOS2/c1-2-12-7-5-8(13)9(11)6-3-4-14-10(6)7/h3-5,13H,2H2,1H3
InChIKeyYXQSQBSYMOYNRI-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 54.24
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

4-chloro-7-ethoxy-5-methyl-1-benzothiophene
CID 130941817
4-bromo-6-ethoxy-7-methyl-1-benzothiophene
CID 130866038
5-ethoxy-7-iodo-1-benzothiophene-6-thiol
CID 130988096
7-bromo-6-ethoxy-1-benzothiophen-4-amine
CID 131031142
6-chloro-7-ethoxy-4-fluoro-1-benzothiophene
CID 130826535
5-bromo-7-ethoxy-1-benzothiophene-6-thiol
CID 131014234
4-chloro-7-methoxy-1-benzothiophen-5-amine
CID 131060040
5-chloro-2-ethoxybenzenethiol
CID 91656523
7-ethoxy-1-benzothiophene
CID 68789103
6-amino-7-chloro-1-benzothiophene-4-thiol
CID 130803456
4-chloro-5-nitro-1-benzothiophene-7-thiol
CID 130955754
2,4-dichloro-1,5-diethoxy-3-methylbenzene
CID 90436867

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-ethoxy-1-benzothiophene-5-thiol?
The IUPAC name of 4-chloro-7-ethoxy-1-benzothiophene-5-thiol (CID 131096748) is 4-chloro-7-ethoxy-1-benzothiophene-5-thiol.
What is the SMILES notation for 4-chloro-7-ethoxy-1-benzothiophene-5-thiol?
The canonical SMILES for 4-chloro-7-ethoxy-1-benzothiophene-5-thiol is CCOc1cc(S)c(Cl)c2ccsc12.
What is the InChIKey of 4-chloro-7-ethoxy-1-benzothiophene-5-thiol?
The InChIKey is YXQSQBSYMOYNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClOS2/c1-2-12-7-5-8(13)9(11)6-3-4-14-10(6)7/h3-5,13H,2H2,1H3.
What are the key properties of 4-chloro-7-ethoxy-1-benzothiophene-5-thiol?
4-chloro-7-ethoxy-1-benzothiophene-5-thiol has a molecular weight of 244.77 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-ethoxy-1-benzothiophene-5-thiol is sourced from PubChem (CID 131096748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).