1,3-dioxolan-2-ylmethylcarbamodithioic acid

C5H9NO2S2 — CID 54303554

IUPAC1,3-dioxolan-2-ylmethylcarbamodithioic acid
SMILESS=C(S)NCC1OCCO1
InChIInChI=1S/C5H9NO2S2/c9-5(10)6-3-4-7-1-2-8-4/h4H,1-3H2,(H2,6,9,10)
InChIKeySFXDAVJYGPSVMV-UHFFFAOYSA-N
MW179.27 g/mol
LogP0.16
Rot. Bonds2

About 1,3-dioxolan-2-ylmethylcarbamodithioic acid

1,3-dioxolan-2-ylmethylcarbamodithioic acid (PubChem CID 54303554) has the molecular formula C5H9NO2S2 and a molecular weight of 179.27 g/mol. Its IUPAC name is 1,3-dioxolan-2-ylmethylcarbamodithioic acid.

Molecular Properties

Compound Name1,3-dioxolan-2-ylmethylcarbamodithioic acid
PubChem CID54303554
Molecular FormulaC5H9NO2S2
Molecular Weight179.27 g/mol
Exact Mass179.01
IUPAC Name1,3-dioxolan-2-ylmethylcarbamodithioic acid
SMILESS=C(S)NCC1OCCO1
InChIInChI=1S/C5H9NO2S2/c9-5(10)6-3-4-7-1-2-8-4/h4H,1-3H2,(H2,6,9,10)
InChIKeySFXDAVJYGPSVMV-UHFFFAOYSA-N
XLogP0.16
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.16
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 1,3-dioxolan-2-ylmethylcarbamodithioic acid?
The IUPAC name of 1,3-dioxolan-2-ylmethylcarbamodithioic acid (CID 54303554) is 1,3-dioxolan-2-ylmethylcarbamodithioic acid.
What is the SMILES notation for 1,3-dioxolan-2-ylmethylcarbamodithioic acid?
The canonical SMILES for 1,3-dioxolan-2-ylmethylcarbamodithioic acid is S=C(S)NCC1OCCO1.
What is the InChIKey of 1,3-dioxolan-2-ylmethylcarbamodithioic acid?
The InChIKey is SFXDAVJYGPSVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S2/c9-5(10)6-3-4-7-1-2-8-4/h4H,1-3H2,(H2,6,9,10).
What are the key properties of 1,3-dioxolan-2-ylmethylcarbamodithioic acid?
1,3-dioxolan-2-ylmethylcarbamodithioic acid has a molecular weight of 179.27 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-2-ylmethylcarbamodithioic acid is sourced from PubChem (CID 54303554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).