sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide

C21H19NaO5S2 — CID 158311681

IUPACsodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide
SMILESCc1cc2ccccc2s1.Cc1ccc2cc(C)sc2c1.O=C=O.O=C=O.[Na+].[OH-]
InChIInChI=1S/C10H10S.C9H8S.2CO2.Na.H2O/c1-7-3-4-9-6-8(2)11-10(9)5-7;1-7-6-8-4-2-3-5-9(8)10-7;2*2-1-3;;/h3-6H,1-2H3;2-6H,1H3;;;;1H2/q;;;;+1;/p-1
InChIKeyGNTFVAHONHHBOP-UHFFFAOYSA-M
MW438.50 g/mol
LogP2.39
Rot. Bonds

About sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide

sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide (PubChem CID 158311681) has the molecular formula C21H19NaO5S2 and a molecular weight of 438.50 g/mol. Its IUPAC name is sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide.

Molecular Properties

Compound Namesodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide
PubChem CID158311681
Molecular FormulaC21H19NaO5S2
Molecular Weight438.50 g/mol
Exact Mass438.06
IUPAC Namesodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide
SMILESCc1cc2ccccc2s1.Cc1ccc2cc(C)sc2c1.O=C=O.O=C=O.[Na+].[OH-]
InChIInChI=1S/C10H10S.C9H8S.2CO2.Na.H2O/c1-7-3-4-9-6-8(2)11-10(9)5-7;1-7-6-8-4-2-3-5-9(8)10-7;2*2-1-3;;/h3-6H,1-2H3;2-6H,1H3;;;;1H2/q;;;;+1;/p-1
InChIKeyGNTFVAHONHHBOP-UHFFFAOYSA-M
XLogP2.39
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide?
The IUPAC name of sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide (CID 158311681) is sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide.
What is the SMILES notation for sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide?
The canonical SMILES for sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide is Cc1cc2ccccc2s1.Cc1ccc2cc(C)sc2c1.O=C=O.O=C=O.[Na+].[OH-].
What is the InChIKey of sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide?
The InChIKey is GNTFVAHONHHBOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10S.C9H8S.2CO2.Na.H2O/c1-7-3-4-9-6-8(2)11-10(9)5-7;1-7-6-8-4-2-3-5-9(8)10-7;2*2-1-3;;/h3-6H,1-2H3;2-6H,1H3;;;;1H2/q;;;;+1;/p-1.
What are the key properties of sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide?
sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide has a molecular weight of 438.50 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide is sourced from PubChem (CID 158311681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).