disodium bis(4-sulfanylidene-4-tetradecoxybutanoate)

C36H66Na2O6S2 — CID 86736515

IUPACdisodium bis(4-sulfanylidene-4-tetradecoxybutanoate)
SMILESCCCCCCCCCCCCCCOC(=S)CCC(=O)[O-].CCCCCCCCCCCCCCOC(=S)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C18H34O3S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-18(22)15-14-17(19)20;;/h2*2-16H2,1H3,(H,19,20);;/q;;2*+1/p-2
InChIKeyVTVQJHYAQXLJLD-UHFFFAOYSA-L
MW705.03 g/mol
LogP3.13
Rot. Bonds32

About disodium bis(4-sulfanylidene-4-tetradecoxybutanoate)

disodium bis(4-sulfanylidene-4-tetradecoxybutanoate) (PubChem CID 86736515) has the molecular formula C36H66Na2O6S2 and a molecular weight of 705.03 g/mol. Its IUPAC name is disodium bis(4-sulfanylidene-4-tetradecoxybutanoate).

Molecular Properties

Compound Namedisodium bis(4-sulfanylidene-4-tetradecoxybutanoate)
PubChem CID86736515
Molecular FormulaC36H66Na2O6S2
Molecular Weight705.03 g/mol
Exact Mass704.41
IUPAC Namedisodium bis(4-sulfanylidene-4-tetradecoxybutanoate)
SMILESCCCCCCCCCCCCCCOC(=S)CCC(=O)[O-].CCCCCCCCCCCCCCOC(=S)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C18H34O3S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-18(22)15-14-17(19)20;;/h2*2-16H2,1H3,(H,19,20);;/q;;2*+1/p-2
InChIKeyVTVQJHYAQXLJLD-UHFFFAOYSA-L
XLogP3.13
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.03
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
sodium 4-octoxy-4-sulfanylidenebutanoate
CID 140981960
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-dodecyl heptanethioate
CID 140990759
O-heptadecyl pentanethioate
CID 139806129
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 disodium bis(4-sulfanylidene-4-tetradecoxybutanoate)?
The IUPAC name of disodium bis(4-sulfanylidene-4-tetradecoxybutanoate) (CID 86736515) is disodium bis(4-sulfanylidene-4-tetradecoxybutanoate).
What is the SMILES notation for disodium bis(4-sulfanylidene-4-tetradecoxybutanoate)?
The canonical SMILES for disodium bis(4-sulfanylidene-4-tetradecoxybutanoate) is CCCCCCCCCCCCCCOC(=S)CCC(=O)[O-].CCCCCCCCCCCCCCOC(=S)CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis(4-sulfanylidene-4-tetradecoxybutanoate)?
The InChIKey is VTVQJHYAQXLJLD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H34O3S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-18(22)15-14-17(19)20;;/h2*2-16H2,1H3,(H,19,20);;/q;;2*+1/p-2.
What are the key properties of disodium bis(4-sulfanylidene-4-tetradecoxybutanoate)?
disodium bis(4-sulfanylidene-4-tetradecoxybutanoate) has a molecular weight of 705.03 g/mol, XLogP of 3.13, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(4-sulfanylidene-4-tetradecoxybutanoate) is sourced from PubChem (CID 86736515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).