carbamodithioic acid;1,4-dioxane

C5H11NO2S2 — CID 162121429

IUPACcarbamodithioic acid;1,4-dioxane
SMILESC1COCCO1.NC(=S)S
InChIInChI=1S/C4H8O2.CH3NS2/c1-2-6-4-3-5-1;2-1(3)4/h1-4H2;(H3,2,3,4)
InChIKeyZHLOVWCMXQQRFQ-UHFFFAOYSA-N
MW181.28 g/mol
LogP0.19
Rot. Bonds

About carbamodithioic acid;1,4-dioxane

carbamodithioic acid;1,4-dioxane (PubChem CID 162121429) has the molecular formula C5H11NO2S2 and a molecular weight of 181.28 g/mol. Its IUPAC name is carbamodithioic acid;1,4-dioxane.

Molecular Properties

Compound Namecarbamodithioic acid;1,4-dioxane
PubChem CID162121429
Molecular FormulaC5H11NO2S2
Molecular Weight181.28 g/mol
Exact Mass181.02
IUPAC Namecarbamodithioic acid;1,4-dioxane
SMILESC1COCCO1.NC(=S)S
InChIInChI=1S/C4H8O2.CH3NS2/c1-2-6-4-3-5-1;2-1(3)4/h1-4H2;(H3,2,3,4)
InChIKeyZHLOVWCMXQQRFQ-UHFFFAOYSA-N
XLogP0.19
TPSA44.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 carbamodithioic acid;1,4-dioxane?
The IUPAC name of carbamodithioic acid;1,4-dioxane (CID 162121429) is carbamodithioic acid;1,4-dioxane.
What is the SMILES notation for carbamodithioic acid;1,4-dioxane?
The canonical SMILES for carbamodithioic acid;1,4-dioxane is C1COCCO1.NC(=S)S.
What is the InChIKey of carbamodithioic acid;1,4-dioxane?
The InChIKey is ZHLOVWCMXQQRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.CH3NS2/c1-2-6-4-3-5-1;2-1(3)4/h1-4H2;(H3,2,3,4).
What are the key properties of carbamodithioic acid;1,4-dioxane?
carbamodithioic acid;1,4-dioxane has a molecular weight of 181.28 g/mol, XLogP of 0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;1,4-dioxane is sourced from PubChem (CID 162121429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).