3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid

C11H18O4S3 — CID 87570355

IUPAC3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid
SMILESC=C(CCCC)C(=O)O.O=C(O)CCSC(=S)S
InChIInChI=1S/C7H12O2.C4H6O2S3/c1-3-4-5-6(2)7(8)9;5-3(6)1-2-9-4(7)8/h2-5H2,1H3,(H,8,9);1-2H2,(H,5,6)(H,7,8)
InChIKeyKNSVQXMCHCHWEM-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.23
Rot. Bonds7

About 3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid

3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid (PubChem CID 87570355) has the molecular formula C11H18O4S3 and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid.

Molecular Properties

Compound Name3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid
PubChem CID87570355
Molecular FormulaC11H18O4S3
Molecular Weight310.46 g/mol
Exact Mass310.04
IUPAC Name3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid
SMILESC=C(CCCC)C(=O)O.O=C(O)CCSC(=S)S
InChIInChI=1S/C7H12O2.C4H6O2S3/c1-3-4-5-6(2)7(8)9;5-3(6)1-2-9-4(7)8/h2-5H2,1H3,(H,8,9);1-2H2,(H,5,6)(H,7,8)
InChIKeyKNSVQXMCHCHWEM-UHFFFAOYSA-N
XLogP3.23
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methylidenehexanoic acid;zinc
CID 174824467
ethane;2-methylidenehexanoic acid
CID 162072915
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
hexanoic acid;2-methylprop-2-enoic acid;zinc
CID 174858800
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene
CID 89370738
2-methylidenehexanedioic acid;2-methylidenepentanedioic acid
CID 87602044
bis(2-methylprop-2-enoic acid);octadecanoic acid
CID 158142105
dodecanoic acid;5-methylidenenonane
CID 87640526
2-methylidenepentanoic acid;hydrate
CID 88770361

Frequently Asked Questions

What is the IUPAC name of 3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid?
The IUPAC name of 3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid (CID 87570355) is 3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid.
What is the SMILES notation for 3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid?
The canonical SMILES for 3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid is C=C(CCCC)C(=O)O.O=C(O)CCSC(=S)S.
What is the InChIKey of 3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid?
The InChIKey is KNSVQXMCHCHWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C4H6O2S3/c1-3-4-5-6(2)7(8)9;5-3(6)1-2-9-4(7)8/h2-5H2,1H3,(H,8,9);1-2H2,(H,5,6)(H,7,8).
What are the key properties of 3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid?
3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid has a molecular weight of 310.46 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid is sourced from PubChem (CID 87570355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).