sodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate

C17H15N2NaO2S — CID 135354770

IUPACsodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate
SMILESCC(C)(Sc1nc2ccccc2n1-c1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C17H16N2O2S.Na/c1-17(2,15(20)21)22-16-18-13-10-6-7-11-14(13)19(16)12-8-4-3-5-9-12;/h3-11H,1-2H3,(H,20,21);/q;+1/p-1
InChIKeyMQBFLVOJQGCDOJ-UHFFFAOYSA-M
MW334.38 g/mol
LogP-0.35
Rot. Bonds4

About sodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate

sodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate (PubChem CID 135354770) has the molecular formula C17H15N2NaO2S and a molecular weight of 334.38 g/mol. Its IUPAC name is sodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namesodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate
PubChem CID135354770
Molecular FormulaC17H15N2NaO2S
Molecular Weight334.38 g/mol
Exact Mass334.08
IUPAC Namesodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate
SMILESCC(C)(Sc1nc2ccccc2n1-c1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C17H16N2O2S.Na/c1-17(2,15(20)21)22-16-18-13-10-6-7-11-14(13)19(16)12-8-4-3-5-9-12;/h3-11H,1-2H3,(H,20,21);/q;+1/p-1
InChIKeyMQBFLVOJQGCDOJ-UHFFFAOYSA-M
XLogP-0.35
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate?
The IUPAC name of sodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate (CID 135354770) is sodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate.
What is the SMILES notation for sodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate?
The canonical SMILES for sodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate is CC(C)(Sc1nc2ccccc2n1-c1ccccc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate?
The InChIKey is MQBFLVOJQGCDOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N2O2S.Na/c1-17(2,15(20)21)22-16-18-13-10-6-7-11-14(13)19(16)12-8-4-3-5-9-12;/h3-11H,1-2H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate?
sodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate has a molecular weight of 334.38 g/mol, XLogP of -0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoate is sourced from PubChem (CID 135354770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).