sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride

C8H14N3NaO2S — CID 173446283

IUPACsodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride
SMILESCCOC(=O)CCCc1n[nH][nH]c1=S.[H-].[Na+]
InChIInChI=1S/C8H13N3O2S.Na.H/c1-2-13-7(12)5-3-4-6-8(14)10-11-9-6;;/h2-5H2,1H3,(H2,9,10,11,14);;/q;+1;-1
InChIKeyOEMQPRNFQVSLSD-UHFFFAOYSA-N
MW239.28 g/mol
LogP-1.53
Rot. Bonds5

About sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride

sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride (PubChem CID 173446283) has the molecular formula C8H14N3NaO2S and a molecular weight of 239.28 g/mol. Its IUPAC name is sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride.

Molecular Properties

Compound Namesodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride
PubChem CID173446283
Molecular FormulaC8H14N3NaO2S
Molecular Weight239.28 g/mol
Exact Mass239.07
IUPAC Namesodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride
SMILESCCOC(=O)CCCc1n[nH][nH]c1=S.[H-].[Na+]
InChIInChI=1S/C8H13N3O2S.Na.H/c1-2-13-7(12)5-3-4-6-8(14)10-11-9-6;;/h2-5H2,1H3,(H2,9,10,11,14);;/q;+1;-1
InChIKeyOEMQPRNFQVSLSD-UHFFFAOYSA-N
XLogP-1.53
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;diethyl decanedioate;hydride
CID 173076435
diethyl hexanedioate
CID 160747628
ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate
CID 22930683
diethyl icosanedioate
CID 5058538
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl 4-aminobutanoate;hydrochloride
CID 12649661
6-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl hexanedioate
CID 155066194
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
diethyl 6-methylideneundecanedioate
CID 57123077
7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
CID 123764437
ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate
CID 11447746
ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate
CID 10592951

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride?
The IUPAC name of sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride (CID 173446283) is sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride.
What is the SMILES notation for sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride?
The canonical SMILES for sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride is CCOC(=O)CCCc1n[nH][nH]c1=S.[H-].[Na+].
What is the InChIKey of sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride?
The InChIKey is OEMQPRNFQVSLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S.Na.H/c1-2-13-7(12)5-3-4-6-8(14)10-11-9-6;;/h2-5H2,1H3,(H2,9,10,11,14);;/q;+1;-1.
What are the key properties of sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride?
sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride has a molecular weight of 239.28 g/mol, XLogP of -1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride is sourced from PubChem (CID 173446283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).