1-benzothiophen-5-yl formate

C9H6O2S — CID 170928528

IUPAC1-benzothiophen-5-yl formate
SMILESO=COc1ccc2sccc2c1
InChIInChI=1S/C9H6O2S/c10-6-11-8-1-2-9-7(5-8)3-4-12-9/h1-6H
InChIKeyYYLVVNWLIGHAQJ-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.44
Rot. Bonds2

About 1-benzothiophen-5-yl formate

1-benzothiophen-5-yl formate (PubChem CID 170928528) has the molecular formula C9H6O2S and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-benzothiophen-5-yl formate.

Molecular Properties

Compound Name1-benzothiophen-5-yl formate
PubChem CID170928528
Molecular FormulaC9H6O2S
Molecular Weight178.21 g/mol
Exact Mass178.01
IUPAC Name1-benzothiophen-5-yl formate
SMILESO=COc1ccc2sccc2c1
InChIInChI=1S/C9H6O2S/c10-6-11-8-1-2-9-7(5-8)3-4-12-9/h1-6H
InChIKeyYYLVVNWLIGHAQJ-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzothiophen-5-yl acetate
CID 15501124
5-(difluoromethoxy)-1-benzothiophene
CID 90740549
5-butoxy-1-benzothiophene
CID 23058090
2-(1-benzothiophen-5-yl)-2-bromoacetaldehyde
CID 87677672
1-benzothiophen-5-yl difluoromethyl hydrogen phosphate
CID 175962330
(3-formyloxyphenyl) formate
CID 18792339
5-bromo-1-benzothiophene
CID 2776578
1-benzothiophen-5-yl(oxo)azanium
CID 163853586
5-naphthalen-2-yl-1-benzothiophene
CID 101067943
5-(3,3,3-trifluoroprop-1-enyl)-1-benzothiophene
CID 139578347
quinolin-6-yl formate
CID 57289431
5-isothiocyanato-1-benzothiophene
CID 65476263

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-5-yl formate?
The IUPAC name of 1-benzothiophen-5-yl formate (CID 170928528) is 1-benzothiophen-5-yl formate.
What is the SMILES notation for 1-benzothiophen-5-yl formate?
The canonical SMILES for 1-benzothiophen-5-yl formate is O=COc1ccc2sccc2c1.
What is the InChIKey of 1-benzothiophen-5-yl formate?
The InChIKey is YYLVVNWLIGHAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2S/c10-6-11-8-1-2-9-7(5-8)3-4-12-9/h1-6H.
What are the key properties of 1-benzothiophen-5-yl formate?
1-benzothiophen-5-yl formate has a molecular weight of 178.21 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-5-yl formate is sourced from PubChem (CID 170928528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).