sodium 4-octoxy-4-sulfanylidenebutanoate

C12H21NaO3S — CID 140981960

IUPACsodium 4-octoxy-4-sulfanylidenebutanoate
SMILESCCCCCCCCOC(=S)CCC(=O)[O-].[Na+]
InChIInChI=1S/C12H22O3S.Na/c1-2-3-4-5-6-7-10-15-12(16)9-8-11(13)14;/h2-10H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyVJMNIZCTMQHLQW-UHFFFAOYSA-M
MW268.35 g/mol
LogP-0.77
Rot. Bonds10

About sodium 4-octoxy-4-sulfanylidenebutanoate

sodium 4-octoxy-4-sulfanylidenebutanoate (PubChem CID 140981960) has the molecular formula C12H21NaO3S and a molecular weight of 268.35 g/mol. Its IUPAC name is sodium 4-octoxy-4-sulfanylidenebutanoate.

Molecular Properties

Compound Namesodium 4-octoxy-4-sulfanylidenebutanoate
PubChem CID140981960
Molecular FormulaC12H21NaO3S
Molecular Weight268.35 g/mol
Exact Mass268.11
IUPAC Namesodium 4-octoxy-4-sulfanylidenebutanoate
SMILESCCCCCCCCOC(=S)CCC(=O)[O-].[Na+]
InChIInChI=1S/C12H22O3S.Na/c1-2-3-4-5-6-7-10-15-12(16)9-8-11(13)14;/h2-10H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyVJMNIZCTMQHLQW-UHFFFAOYSA-M
XLogP-0.77
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-dodecoxy-4-sulfanylidenebutanoate
CID 141056422
disodium bis(4-sulfanylidene-4-tetradecoxybutanoate)
CID 86736515
disodium;butanedioate;dihexyl butanedioate
CID 175362616
potassium 4-oxo-4-undecoxybutanoate
CID 102118495
disodium bis(4-octadecoxy-4-oxobutanoate)
CID 141428433
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961
O-heptadecyl pentanethioate
CID 139806129
O-dodecyl heptanethioate
CID 140990759
zinc bis(4-octadecoxy-4-oxobutanoate)
CID 86733580
potassium 6-dodecoxy-6-oxohexanoate
CID 102118511
6-octoxy-6-oxohexanoate
CID 22672253
9-octoxy-9-oxononanoate
CID 57352685

Frequently Asked Questions

What is the IUPAC name of sodium 4-octoxy-4-sulfanylidenebutanoate?
The IUPAC name of sodium 4-octoxy-4-sulfanylidenebutanoate (CID 140981960) is sodium 4-octoxy-4-sulfanylidenebutanoate.
What is the SMILES notation for sodium 4-octoxy-4-sulfanylidenebutanoate?
The canonical SMILES for sodium 4-octoxy-4-sulfanylidenebutanoate is CCCCCCCCOC(=S)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-octoxy-4-sulfanylidenebutanoate?
The InChIKey is VJMNIZCTMQHLQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O3S.Na/c1-2-3-4-5-6-7-10-15-12(16)9-8-11(13)14;/h2-10H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 4-octoxy-4-sulfanylidenebutanoate?
sodium 4-octoxy-4-sulfanylidenebutanoate has a molecular weight of 268.35 g/mol, XLogP of -0.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-octoxy-4-sulfanylidenebutanoate is sourced from PubChem (CID 140981960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).