sodium 2-ethylsulfanylpentanoate

C7H13NaO2S — CID 24840937

IUPACsodium 2-ethylsulfanylpentanoate
SMILESCCCC(SCC)C(=O)[O-].[Na+]
InChIInChI=1S/C7H14O2S.Na/c1-3-5-6(7(8)9)10-4-2;/h6H,3-5H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyQKMKUYOJKYUZAX-UHFFFAOYSA-M
MW184.24 g/mol
LogP-2.34
Rot. Bonds5

About sodium 2-ethylsulfanylpentanoate

sodium 2-ethylsulfanylpentanoate (PubChem CID 24840937) has the molecular formula C7H13NaO2S and a molecular weight of 184.24 g/mol. Its IUPAC name is sodium 2-ethylsulfanylpentanoate.

Molecular Properties

Compound Namesodium 2-ethylsulfanylpentanoate
PubChem CID24840937
Molecular FormulaC7H13NaO2S
Molecular Weight184.24 g/mol
Exact Mass184.05
IUPAC Namesodium 2-ethylsulfanylpentanoate
SMILESCCCC(SCC)C(=O)[O-].[Na+]
InChIInChI=1S/C7H14O2S.Na/c1-3-5-6(7(8)9)10-4-2;/h6H,3-5H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyQKMKUYOJKYUZAX-UHFFFAOYSA-M
XLogP-2.34
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-ethylsulfanylpentanoic acid
CID 1201456
3-ethylsulfanylheptan-2-one
CID 15473446
CID 102267604
CID 102267604
zinc bis(2-ethylsulfanylpropanoate)
CID 87181649
magnesium bis(2-propylpentanoate)
CID 13327120
dilithium bis(2-propylpentanoate)
CID 140557398
disodium;2-undecylpropanedioate
CID 139411931
lithium;potassium;2-propylpropanedioate
CID 139411515
lithium 2-methylpentanoate
CID 122554466
magnesium bis(2-methylpentanoate)
CID 140813982
2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 154371919
potassium;sodium;2-octylpropanedioate
CID 139411906

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethylsulfanylpentanoate?
The IUPAC name of sodium 2-ethylsulfanylpentanoate (CID 24840937) is sodium 2-ethylsulfanylpentanoate.
What is the SMILES notation for sodium 2-ethylsulfanylpentanoate?
The canonical SMILES for sodium 2-ethylsulfanylpentanoate is CCCC(SCC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethylsulfanylpentanoate?
The InChIKey is QKMKUYOJKYUZAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O2S.Na/c1-3-5-6(7(8)9)10-4-2;/h6H,3-5H2,1-2H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 2-ethylsulfanylpentanoate?
sodium 2-ethylsulfanylpentanoate has a molecular weight of 184.24 g/mol, XLogP of -2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethylsulfanylpentanoate is sourced from PubChem (CID 24840937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).