sodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate

C15H11NaO2S — CID 70455866

IUPACsodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate
SMILESCc1ccc2c(c1)-c1ccccc1C(C(=O)[O-])S2.[Na+]
InChIInChI=1S/C15H12O2S.Na/c1-9-6-7-13-12(8-9)10-4-2-3-5-11(10)14(18-13)15(16)17;/h2-8,14H,1H3,(H,16,17);/q;+1/p-1
InChIKeyLDYAKEAXYHVERU-UHFFFAOYSA-M
MW278.31 g/mol
LogP-0.44
Rot. Bonds1

About sodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate

sodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate (PubChem CID 70455866) has the molecular formula C15H11NaO2S and a molecular weight of 278.31 g/mol. Its IUPAC name is sodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate.

Molecular Properties

Compound Namesodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate
PubChem CID70455866
Molecular FormulaC15H11NaO2S
Molecular Weight278.31 g/mol
Exact Mass278.04
IUPAC Namesodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate
SMILESCc1ccc2c(c1)-c1ccccc1C(C(=O)[O-])S2.[Na+]
InChIInChI=1S/C15H12O2S.Na/c1-9-6-7-13-12(8-9)10-4-2-3-5-11(10)14(18-13)15(16)17;/h2-8,14H,1H3,(H,16,17);/q;+1/p-1
InChIKeyLDYAKEAXYHVERU-UHFFFAOYSA-M
XLogP-0.44
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate?
The IUPAC name of sodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate (CID 70455866) is sodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate.
What is the SMILES notation for sodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate?
The canonical SMILES for sodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate is Cc1ccc2c(c1)-c1ccccc1C(C(=O)[O-])S2.[Na+].
What is the InChIKey of sodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate?
The InChIKey is LDYAKEAXYHVERU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12O2S.Na/c1-9-6-7-13-12(8-9)10-4-2-3-5-11(10)14(18-13)15(16)17;/h2-8,14H,1H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate?
sodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate has a molecular weight of 278.31 g/mol, XLogP of -0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-6H-benzo[c]thiochromene-6-carboxylate is sourced from PubChem (CID 70455866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).