6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid

C10H7IO3S — CID 163960356

IUPAC6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid
SMILESCOc1cc2cc(C(=O)S)oc2cc1I
InChIInChI=1S/C10H7IO3S/c1-13-8-2-5-3-9(10(12)15)14-7(5)4-6(8)11/h2-4H,1H3,(H,12,15)
InChIKeySGXDGNLYHIVZJX-UHFFFAOYSA-N
MW334.13 g/mol
LogP3.12
Rot. Bonds2

About 6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid

6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid (PubChem CID 163960356) has the molecular formula C10H7IO3S and a molecular weight of 334.13 g/mol. Its IUPAC name is 6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid.

Molecular Properties

Compound Name6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid
PubChem CID163960356
Molecular FormulaC10H7IO3S
Molecular Weight334.13 g/mol
Exact Mass333.92
IUPAC Name6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid
SMILESCOc1cc2cc(C(=O)S)oc2cc1I
InChIInChI=1S/C10H7IO3S/c1-13-8-2-5-3-9(10(12)15)14-7(5)4-6(8)11/h2-4H,1H3,(H,12,15)
InChIKeySGXDGNLYHIVZJX-UHFFFAOYSA-N
XLogP3.12
TPSA39.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-5,6-dimethoxy-1-benzofuran-2-carboximidamide
CID 3069472
methyl 5-fluoro-6-methoxy-1-benzofuran-2-carboxylate
CID 165463721
ethyl 6-fluoro-5-methoxy-1-benzofuran-2-carboxylate
CID 134180527
methyl 5,6-dimethyl-1-benzofuran-2-carboxylate
CID 23271204
N-(2-amino-5-phenylphenyl)-5,6-dimethoxy-1-benzofuran-2-carboxamide
CID 59737565
5,6-dimethoxy-2-methyl-1-benzofuran
CID 14317742
2-bromo-5,6-dimethoxy-1-benzofuran
CID 142737162
2-[4-(5,6-dimethoxy-1-benzofuran-2-yl)-2-methylpent-4-en-2-yl]-5,6-dimethoxy-1-benzofuran
CID 11441952
5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21169957
ethyl 2,4-diiodo-5-methoxybenzoate
CID 134645167
3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 171355593
5-iodo-2,4-dimethoxybenzenethiol
CID 91874704

Frequently Asked Questions

What is the IUPAC name of 6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid?
The IUPAC name of 6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid (CID 163960356) is 6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid.
What is the SMILES notation for 6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid?
The canonical SMILES for 6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid is COc1cc2cc(C(=O)S)oc2cc1I.
What is the InChIKey of 6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid?
The InChIKey is SGXDGNLYHIVZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IO3S/c1-13-8-2-5-3-9(10(12)15)14-7(5)4-6(8)11/h2-4H,1H3,(H,12,15).
What are the key properties of 6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid?
6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid has a molecular weight of 334.13 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-5-methoxy-1-benzofuran-2-carbothioic S-acid is sourced from PubChem (CID 163960356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).