4-methylsulfinylbutylcarbamodithioic acid

C6H13NOS3 — CID 126668836

IUPAC4-methylsulfinylbutylcarbamodithioic acid
SMILESCS(=O)CCCCNC(=S)S
InChIInChI=1S/C6H13NOS3/c1-11(8)5-3-2-4-7-6(9)10/h2-5H2,1H3,(H2,7,9,10)
InChIKeyOKECEXRALAXCHZ-UHFFFAOYSA-N
MW211.38 g/mol
LogP0.95
Rot. Bonds5

About 4-methylsulfinylbutylcarbamodithioic acid

4-methylsulfinylbutylcarbamodithioic acid (PubChem CID 126668836) has the molecular formula C6H13NOS3 and a molecular weight of 211.38 g/mol. Its IUPAC name is 4-methylsulfinylbutylcarbamodithioic acid.

Molecular Properties

Compound Name4-methylsulfinylbutylcarbamodithioic acid
PubChem CID126668836
Molecular FormulaC6H13NOS3
Molecular Weight211.38 g/mol
Exact Mass211.02
IUPAC Name4-methylsulfinylbutylcarbamodithioic acid
SMILESCS(=O)CCCCNC(=S)S
InChIInChI=1S/C6H13NOS3/c1-11(8)5-3-2-4-7-6(9)10/h2-5H2,1H3,(H2,7,9,10)
InChIKeyOKECEXRALAXCHZ-UHFFFAOYSA-N
XLogP0.95
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.38
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinylbutylcarbamodithioic acid?
The IUPAC name of 4-methylsulfinylbutylcarbamodithioic acid (CID 126668836) is 4-methylsulfinylbutylcarbamodithioic acid.
What is the SMILES notation for 4-methylsulfinylbutylcarbamodithioic acid?
The canonical SMILES for 4-methylsulfinylbutylcarbamodithioic acid is CS(=O)CCCCNC(=S)S.
What is the InChIKey of 4-methylsulfinylbutylcarbamodithioic acid?
The InChIKey is OKECEXRALAXCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS3/c1-11(8)5-3-2-4-7-6(9)10/h2-5H2,1H3,(H2,7,9,10).
What are the key properties of 4-methylsulfinylbutylcarbamodithioic acid?
4-methylsulfinylbutylcarbamodithioic acid has a molecular weight of 211.38 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinylbutylcarbamodithioic acid is sourced from PubChem (CID 126668836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).