dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid

C9H21NO6S6 — CID 161081392

IUPACdimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid
SMILESCN(C)C(=S)S.O=S(=O)(O)CCCSSCCCS(=O)(=O)O
InChIInChI=1S/C6H14O6S4.C3H7NS2/c7-15(8,9)5-1-3-13-14-4-2-6-16(10,11)12;1-4(2)3(5)6/h1-6H2,(H,7,8,9)(H,10,11,12);1-2H3,(H,5,6)
InChIKeyUFYODBACOTWYQS-UHFFFAOYSA-N
MW431.67 g/mol
LogP1.69
Rot. Bonds9

About dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid

dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid (PubChem CID 161081392) has the molecular formula C9H21NO6S6 and a molecular weight of 431.67 g/mol. Its IUPAC name is dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Namedimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid
PubChem CID161081392
Molecular FormulaC9H21NO6S6
Molecular Weight431.67 g/mol
Exact Mass430.97
IUPAC Namedimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid
SMILESCN(C)C(=S)S.O=S(=O)(O)CCCSSCCCS(=O)(=O)O
InChIInChI=1S/C6H14O6S4.C3H7NS2/c7-15(8,9)5-1-3-13-14-4-2-6-16(10,11)12;1-4(2)3(5)6/h1-6H2,(H,7,8,9)(H,10,11,12);1-2H3,(H,5,6)
InChIKeyUFYODBACOTWYQS-UHFFFAOYSA-N
XLogP1.69
TPSA111.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.67
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid
CID 59327826
CID 172839515
CID 172839515
dimethylcarbamodithioic acid;iron(2+)
CID 23619204
sodium dimethylcarbamodithioic acid
CID 19877808
cerium;dimethylcarbamodithioic acid
CID 174758864
4-sulfanylidenepentane-1-sulfonic acid
CID 24887369
CID 88853027
CID 88853027
octane-1,8-disulfonic acid
CID 18172926
4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid
CID 175454155
3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid
CID 58598637
butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
CID 88530452
2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid
CID 3014360

Frequently Asked Questions

What is the IUPAC name of dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid?
The IUPAC name of dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid (CID 161081392) is dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid.
What is the SMILES notation for dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid?
The canonical SMILES for dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid is CN(C)C(=S)S.O=S(=O)(O)CCCSSCCCS(=O)(=O)O.
What is the InChIKey of dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid?
The InChIKey is UFYODBACOTWYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6S4.C3H7NS2/c7-15(8,9)5-1-3-13-14-4-2-6-16(10,11)12;1-4(2)3(5)6/h1-6H2,(H,7,8,9)(H,10,11,12);1-2H3,(H,5,6).
What are the key properties of dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid?
dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid has a molecular weight of 431.67 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 161081392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).