2-methoxypropylcarbamodithioic acid

C5H11NOS2 — CID 18781651

IUPAC2-methoxypropylcarbamodithioic acid
SMILESCOC(C)CNC(=S)S
InChIInChI=1S/C5H11NOS2/c1-4(7-2)3-6-5(8)9/h4H,3H2,1-2H3,(H2,6,8,9)
InChIKeyFHMAIXNNOFYDRG-UHFFFAOYSA-N
MW165.28 g/mol
LogP0.83
Rot. Bonds3

About 2-methoxypropylcarbamodithioic acid

2-methoxypropylcarbamodithioic acid (PubChem CID 18781651) has the molecular formula C5H11NOS2 and a molecular weight of 165.28 g/mol. Its IUPAC name is 2-methoxypropylcarbamodithioic acid.

Molecular Properties

Compound Name2-methoxypropylcarbamodithioic acid
PubChem CID18781651
Molecular FormulaC5H11NOS2
Molecular Weight165.28 g/mol
Exact Mass165.03
IUPAC Name2-methoxypropylcarbamodithioic acid
SMILESCOC(C)CNC(=S)S
InChIInChI=1S/C5H11NOS2/c1-4(7-2)3-6-5(8)9/h4H,3H2,1-2H3,(H2,6,8,9)
InChIKeyFHMAIXNNOFYDRG-UHFFFAOYSA-N
XLogP0.83
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-methoxypropylcarbamodithioic acid?
The IUPAC name of 2-methoxypropylcarbamodithioic acid (CID 18781651) is 2-methoxypropylcarbamodithioic acid.
What is the SMILES notation for 2-methoxypropylcarbamodithioic acid?
The canonical SMILES for 2-methoxypropylcarbamodithioic acid is COC(C)CNC(=S)S.
What is the InChIKey of 2-methoxypropylcarbamodithioic acid?
The InChIKey is FHMAIXNNOFYDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS2/c1-4(7-2)3-6-5(8)9/h4H,3H2,1-2H3,(H2,6,8,9).
What are the key properties of 2-methoxypropylcarbamodithioic acid?
2-methoxypropylcarbamodithioic acid has a molecular weight of 165.28 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypropylcarbamodithioic acid is sourced from PubChem (CID 18781651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).