disodium;2-(1-carboxylatoethylsulfanyl)propanoate

C6H8Na2O4S — CID 19787423

IUPACdisodium;2-(1-carboxylatoethylsulfanyl)propanoate
SMILESCC(SC(C)C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H10O4S.2Na/c1-3(5(7)8)11-4(2)6(9)10;;/h3-4H,1-2H3,(H,7,8)(H,9,10);;/q;2*+1/p-2
InChIKeyVXDVSDBKXDSJPX-UHFFFAOYSA-L
MW222.17 g/mol
LogP-8.00
Rot. Bonds4

About disodium;2-(1-carboxylatoethylsulfanyl)propanoate

disodium;2-(1-carboxylatoethylsulfanyl)propanoate (PubChem CID 19787423) has the molecular formula C6H8Na2O4S and a molecular weight of 222.17 g/mol. Its IUPAC name is disodium;2-(1-carboxylatoethylsulfanyl)propanoate.

Molecular Properties

Compound Namedisodium;2-(1-carboxylatoethylsulfanyl)propanoate
PubChem CID19787423
Molecular FormulaC6H8Na2O4S
Molecular Weight222.17 g/mol
Exact Mass221.99
IUPAC Namedisodium;2-(1-carboxylatoethylsulfanyl)propanoate
SMILESCC(SC(C)C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H10O4S.2Na/c1-3(5(7)8)11-4(2)6(9)10;;/h3-4H,1-2H3,(H,7,8)(H,9,10);;/q;2*+1/p-2
InChIKeyVXDVSDBKXDSJPX-UHFFFAOYSA-L
XLogP-8.00
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 5-8.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

potassium 2-methylsulfanylpropanoate
CID 88802261
2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)
CID 21117141
tris(2-methylsulfanylpropanoate);methyltin(3+)
CID 162043920
zinc bis(2-ethylsulfanylpropanoate)
CID 87181649
sodium;pentakis(2-hydroxypropanoate);thorium(4+)
CID 159864305
barium(2+);bis(2-methylpropanoate)
CID 23219604
tris(2-methylpropanoate);thallium(3+)
CID 173444614
dilithium bis(2-methylpropanoate)
CID 86626069
dilithium;2-methylpropanedioate
CID 87066943
(2R,3R)-2,3-dimethylbutanedioate
CID 6950213
disilver;2-methylpropanedioate
CID 121393244
calcium bis(2-methylpropanoate)
CID 102602609

Frequently Asked Questions

What is the IUPAC name of disodium;2-(1-carboxylatoethylsulfanyl)propanoate?
The IUPAC name of disodium;2-(1-carboxylatoethylsulfanyl)propanoate (CID 19787423) is disodium;2-(1-carboxylatoethylsulfanyl)propanoate.
What is the SMILES notation for disodium;2-(1-carboxylatoethylsulfanyl)propanoate?
The canonical SMILES for disodium;2-(1-carboxylatoethylsulfanyl)propanoate is CC(SC(C)C(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(1-carboxylatoethylsulfanyl)propanoate?
The InChIKey is VXDVSDBKXDSJPX-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H10O4S.2Na/c1-3(5(7)8)11-4(2)6(9)10;;/h3-4H,1-2H3,(H,7,8)(H,9,10);;/q;2*+1/p-2.
What are the key properties of disodium;2-(1-carboxylatoethylsulfanyl)propanoate?
disodium;2-(1-carboxylatoethylsulfanyl)propanoate has a molecular weight of 222.17 g/mol, XLogP of -8.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(1-carboxylatoethylsulfanyl)propanoate is sourced from PubChem (CID 19787423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).