3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid

C12H12O2S2 — CID 117174851

IUPAC3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid
SMILESCCSCc1csc2ccc(C(=O)O)cc12
InChIInChI=1S/C12H12O2S2/c1-2-15-6-9-7-16-11-4-3-8(12(13)14)5-10(9)11/h3-5,7H,2,6H2,1H3,(H,13,14)
InChIKeyGYQAHQQIIJFQEO-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.85
Rot. Bonds4

About 3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid

3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid (PubChem CID 117174851) has the molecular formula C12H12O2S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid
PubChem CID117174851
Molecular FormulaC12H12O2S2
Molecular Weight252.36 g/mol
Exact Mass252.03
IUPAC Name3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid
SMILESCCSCc1csc2ccc(C(=O)O)cc12
InChIInChI=1S/C12H12O2S2/c1-2-15-6-9-7-16-11-4-3-8(12(13)14)5-10(9)11/h3-5,7H,2,6H2,1H3,(H,13,14)
InChIKeyGYQAHQQIIJFQEO-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene
CID 117185080
3-fluoro-1-benzothiophene-5-carboxylic acid
CID 105449679
3-(ethylsulfanylmethyl)-6-methyl-1-benzothiophene
CID 117185621
3-cyclopropyl-1-benzothiophene-5-carboxylic acid
CID 84683832
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid
CID 143762582
2-(5-methyl-1-benzothiophen-3-yl)-1-phenylethanone
CID 14288885
3-ethyl-5-methylsulfanyl-1-benzothiophene
CID 146510134
4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide
CID 2732812
5-bromo-3-ethyl-1-benzothiophene
CID 11708535
3-ethyl-5-iodo-1-benzothiophene
CID 20678685

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid (CID 117174851) is 3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid is CCSCc1csc2ccc(C(=O)O)cc12.
What is the InChIKey of 3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid?
The InChIKey is GYQAHQQIIJFQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S2/c1-2-15-6-9-7-16-11-4-3-8(12(13)14)5-10(9)11/h3-5,7H,2,6H2,1H3,(H,13,14).
What are the key properties of 3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid?
3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid has a molecular weight of 252.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 117174851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).