bis(bis(2-methylpropyl)sulfanium);butanedioate

C20H42O4S2 — CID 158915016

IUPACbis(bis(2-methylpropyl)sulfanium);butanedioate
SMILESCC(C)C[SH+]CC(C)C.CC(C)C[SH+]CC(C)C.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C8H18S.C4H6O4/c2*1-7(2)5-9-6-8(3)4;5-3(6)1-2-4(7)8/h2*7-8H,5-6H2,1-4H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyJHCWDILSGDHJPK-UHFFFAOYSA-N
MW410.69 g/mol
LogP1.49
Rot. Bonds11

About bis(bis(2-methylpropyl)sulfanium);butanedioate

bis(bis(2-methylpropyl)sulfanium);butanedioate (PubChem CID 158915016) has the molecular formula C20H42O4S2 and a molecular weight of 410.69 g/mol. Its IUPAC name is bis(bis(2-methylpropyl)sulfanium);butanedioate.

Molecular Properties

Compound Namebis(bis(2-methylpropyl)sulfanium);butanedioate
PubChem CID158915016
Molecular FormulaC20H42O4S2
Molecular Weight410.69 g/mol
Exact Mass410.25
IUPAC Namebis(bis(2-methylpropyl)sulfanium);butanedioate
SMILESCC(C)C[SH+]CC(C)C.CC(C)C[SH+]CC(C)C.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C8H18S.C4H6O4/c2*1-7(2)5-9-6-8(3)4;5-3(6)1-2-4(7)8/h2*7-8H,5-6H2,1-4H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyJHCWDILSGDHJPK-UHFFFAOYSA-N
XLogP1.49
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.69
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 159345928
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CID 140787939
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dipotassium;butanedioate;2-hydroxypropanoic acid
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sodium 5-methylhexanoate
CID 58914873
copper;zinc;bis(butanedioate)
CID 159835693
azanium;lithium;butanedioate
CID 18352245
disodium;butanedioate;ethanol
CID 86659235
disodium;acetic acid;butanedioate
CID 173373024
mercury(1+);6-methylheptanoate
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Frequently Asked Questions

What is the IUPAC name of bis(bis(2-methylpropyl)sulfanium);butanedioate?
The IUPAC name of bis(bis(2-methylpropyl)sulfanium);butanedioate (CID 158915016) is bis(bis(2-methylpropyl)sulfanium);butanedioate.
What is the SMILES notation for bis(bis(2-methylpropyl)sulfanium);butanedioate?
The canonical SMILES for bis(bis(2-methylpropyl)sulfanium);butanedioate is CC(C)C[SH+]CC(C)C.CC(C)C[SH+]CC(C)C.O=C([O-])CCC(=O)[O-].
What is the InChIKey of bis(bis(2-methylpropyl)sulfanium);butanedioate?
The InChIKey is JHCWDILSGDHJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18S.C4H6O4/c2*1-7(2)5-9-6-8(3)4;5-3(6)1-2-4(7)8/h2*7-8H,5-6H2,1-4H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of bis(bis(2-methylpropyl)sulfanium);butanedioate?
bis(bis(2-methylpropyl)sulfanium);butanedioate has a molecular weight of 410.69 g/mol, XLogP of 1.49, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(2-methylpropyl)sulfanium);butanedioate is sourced from PubChem (CID 158915016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).