2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile

C10H7NO2S — CID 130792303

IUPAC2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile
SMILESN#CCc1ccc(O)c2c(O)csc12
InChIInChI=1S/C10H7NO2S/c11-4-3-6-1-2-7(12)9-8(13)5-14-10(6)9/h1-2,5,12-13H,3H2
InChIKeyHYLABSRCKVFTFB-UHFFFAOYSA-N
MW205.24 g/mol
LogP2.38
Rot. Bonds1

About 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile

2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile (PubChem CID 130792303) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile
PubChem CID130792303
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile
SMILESN#CCc1ccc(O)c2c(O)csc12
InChIInChI=1S/C10H7NO2S/c11-4-3-6-1-2-7(12)9-8(13)5-14-10(6)9/h1-2,5,12-13H,3H2
InChIKeyHYLABSRCKVFTFB-UHFFFAOYSA-N
XLogP2.38
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxy-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 131000567
7-(hydroxymethyl)-1-benzothiophene-3,4-diol
CID 130803250
2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid
CID 91292281
2-(3-amino-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130855181
2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile
CID 130884377
7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol
CID 131060182
2-(3,4-dihydroxy-2-iodophenyl)acetonitrile
CID 15133321
2-(2,4-dihydroxy-3-methylphenyl)acetonitrile
CID 84764573
2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile
CID 131053966
7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130884454
2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile
CID 131053864
2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile
CID 84793427

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile?
The IUPAC name of 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile (CID 130792303) is 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile.
What is the SMILES notation for 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile?
The canonical SMILES for 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile is N#CCc1ccc(O)c2c(O)csc12.
What is the InChIKey of 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile?
The InChIKey is HYLABSRCKVFTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S/c11-4-3-6-1-2-7(12)9-8(13)5-14-10(6)9/h1-2,5,12-13H,3H2.
What are the key properties of 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile?
2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile has a molecular weight of 205.24 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile is sourced from PubChem (CID 130792303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).