disodium;4-(3-carboxylatopropylsulfanyl)butanoate

C8H12Na2O4S — CID 22572369

IUPACdisodium;4-(3-carboxylatopropylsulfanyl)butanoate
SMILESO=C([O-])CCCSCCCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H14O4S.2Na/c9-7(10)3-1-5-13-6-2-4-8(11)12;;/h1-6H2,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyDZFDMZVNIDDNQJ-UHFFFAOYSA-L
MW250.23 g/mol
LogP-7.21
Rot. Bonds8

About disodium;4-(3-carboxylatopropylsulfanyl)butanoate

disodium;4-(3-carboxylatopropylsulfanyl)butanoate (PubChem CID 22572369) has the molecular formula C8H12Na2O4S and a molecular weight of 250.23 g/mol. Its IUPAC name is disodium;4-(3-carboxylatopropylsulfanyl)butanoate.

Molecular Properties

Compound Namedisodium;4-(3-carboxylatopropylsulfanyl)butanoate
PubChem CID22572369
Molecular FormulaC8H12Na2O4S
Molecular Weight250.23 g/mol
Exact Mass250.03
IUPAC Namedisodium;4-(3-carboxylatopropylsulfanyl)butanoate
SMILESO=C([O-])CCCSCCCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H14O4S.2Na/c9-7(10)3-1-5-13-6-2-4-8(11)12;;/h1-6H2,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyDZFDMZVNIDDNQJ-UHFFFAOYSA-L
XLogP-7.21
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 5-7.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

disodium;pentanedioate;hydrochloride
CID 175525255
disodium;undecanedioate
CID 15107599
sodium 3-(2-carboxyethylsulfanyl)propanoate
CID 23662145
disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate
CID 157437948
azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate
CID 178068199
magnesium hexanedioate
CID 24074
bis(antimony(3+));tris(pentanedioate)
CID 19376891
cadmium(2+);pentanedioate
CID 19376914
strontium hexanedioate
CID 134687758
cadmium(2+);hexanedioate
CID 19376883
tridecanedioate
CID 6994474
sodium 4-hydroxy(1,2,3,4-13C4)butanoate
CID 139025091

Frequently Asked Questions

What is the IUPAC name of disodium;4-(3-carboxylatopropylsulfanyl)butanoate?
The IUPAC name of disodium;4-(3-carboxylatopropylsulfanyl)butanoate (CID 22572369) is disodium;4-(3-carboxylatopropylsulfanyl)butanoate.
What is the SMILES notation for disodium;4-(3-carboxylatopropylsulfanyl)butanoate?
The canonical SMILES for disodium;4-(3-carboxylatopropylsulfanyl)butanoate is O=C([O-])CCCSCCCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-(3-carboxylatopropylsulfanyl)butanoate?
The InChIKey is DZFDMZVNIDDNQJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H14O4S.2Na/c9-7(10)3-1-5-13-6-2-4-8(11)12;;/h1-6H2,(H,9,10)(H,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;4-(3-carboxylatopropylsulfanyl)butanoate?
disodium;4-(3-carboxylatopropylsulfanyl)butanoate has a molecular weight of 250.23 g/mol, XLogP of -7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-(3-carboxylatopropylsulfanyl)butanoate is sourced from PubChem (CID 22572369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).