sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate

C14H13NaO2S — CID 70590428

IUPACsodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate
SMILESCSc1ccc2cc(C(C)C(=O)[O-])ccc2c1.[Na+]
InChIInChI=1S/C14H14O2S.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyXFIJMPBUVTVAOJ-UHFFFAOYSA-M
MW268.31 g/mol
LogP-0.58
Rot. Bonds3

About sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate

sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate (PubChem CID 70590428) has the molecular formula C14H13NaO2S and a molecular weight of 268.31 g/mol. Its IUPAC name is sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate.

Molecular Properties

Compound Namesodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate
PubChem CID70590428
Molecular FormulaC14H13NaO2S
Molecular Weight268.31 g/mol
Exact Mass268.05
IUPAC Namesodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate
SMILESCSc1ccc2cc(C(C)C(=O)[O-])ccc2c1.[Na+]
InChIInChI=1S/C14H14O2S.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyXFIJMPBUVTVAOJ-UHFFFAOYSA-M
XLogP-0.58
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(6-methylsulfanylnaphthalen-2-yl)propanoate
CID 21412612
2-(4-propan-2-ylsulfanylphenyl)propanoate
CID 78422660
disodium;2-(4-oxidophenyl)propanoate
CID 171474664
(2R)-2-(4-fluorophenyl)propanoate
CID 7005039
2-(4-amino-3-fluorophenyl)propanoate
CID 86609171
sodium 2-(3-methylphenyl)propanoate
CID 23706698
methyl 2-(6-fluoronaphthalen-2-yl)propanoate
CID 70591707
(2S)-2-(3-methylphenyl)propanoate
CID 86312552
(2S)-2-(6-ethylnaphthalen-2-yl)propanoic acid
CID 149459018
(2R)-2-naphthalen-2-ylpropanamide
CID 101175106
methyl 2-(6-bromonaphthalen-2-yl)propanoate
CID 154165948
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735

Frequently Asked Questions

What is the IUPAC name of sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate?
The IUPAC name of sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate (CID 70590428) is sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate.
What is the SMILES notation for sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate?
The canonical SMILES for sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate is CSc1ccc2cc(C(C)C(=O)[O-])ccc2c1.[Na+].
What is the InChIKey of sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate?
The InChIKey is XFIJMPBUVTVAOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14O2S.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate?
sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate has a molecular weight of 268.31 g/mol, XLogP of -0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate is sourced from PubChem (CID 70590428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).