(3-methoxy-3-oxopropyl)carbamodithioic acid

C5H9NO2S2 — CID 24972884

IUPAC(3-methoxy-3-oxopropyl)carbamodithioic acid
SMILESCOC(=O)CCNC(=S)S
InChIInChI=1S/C5H9NO2S2/c1-8-4(7)2-3-6-5(9)10/h2-3H2,1H3,(H2,6,9,10)
InChIKeyDNVGFRXVUNICES-UHFFFAOYSA-N
MW179.27 g/mol
LogP0.35
Rot. Bonds3

About (3-methoxy-3-oxopropyl)carbamodithioic acid

(3-methoxy-3-oxopropyl)carbamodithioic acid (PubChem CID 24972884) has the molecular formula C5H9NO2S2 and a molecular weight of 179.27 g/mol. Its IUPAC name is (3-methoxy-3-oxopropyl)carbamodithioic acid.

Molecular Properties

Compound Name(3-methoxy-3-oxopropyl)carbamodithioic acid
PubChem CID24972884
Molecular FormulaC5H9NO2S2
Molecular Weight179.27 g/mol
Exact Mass179.01
IUPAC Name(3-methoxy-3-oxopropyl)carbamodithioic acid
SMILESCOC(=O)CCNC(=S)S
InChIInChI=1S/C5H9NO2S2/c1-8-4(7)2-3-6-5(9)10/h2-3H2,1H3,(H2,6,9,10)
InChIKeyDNVGFRXVUNICES-UHFFFAOYSA-N
XLogP0.35
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.35
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 (3-methoxy-3-oxopropyl)carbamodithioic acid?
The IUPAC name of (3-methoxy-3-oxopropyl)carbamodithioic acid (CID 24972884) is (3-methoxy-3-oxopropyl)carbamodithioic acid.
What is the SMILES notation for (3-methoxy-3-oxopropyl)carbamodithioic acid?
The canonical SMILES for (3-methoxy-3-oxopropyl)carbamodithioic acid is COC(=O)CCNC(=S)S.
What is the InChIKey of (3-methoxy-3-oxopropyl)carbamodithioic acid?
The InChIKey is DNVGFRXVUNICES-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S2/c1-8-4(7)2-3-6-5(9)10/h2-3H2,1H3,(H2,6,9,10).
What are the key properties of (3-methoxy-3-oxopropyl)carbamodithioic acid?
(3-methoxy-3-oxopropyl)carbamodithioic acid has a molecular weight of 179.27 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxopropyl)carbamodithioic acid is sourced from PubChem (CID 24972884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).