carbamodithioic acid;ethenoxyethene

C5H9NOS2 — CID 87921170

IUPACcarbamodithioic acid;ethenoxyethene
SMILESC=COC=C.NC(=S)S
InChIInChI=1S/C4H6O.CH3NS2/c1-3-5-4-2;2-1(3)4/h3-4H,1-2H2;(H3,2,3,4)
InChIKeyCORUJDIZUABZSF-UHFFFAOYSA-N
MW163.27 g/mol
LogP1.45
Rot. Bonds2

About carbamodithioic acid;ethenoxyethene

carbamodithioic acid;ethenoxyethene (PubChem CID 87921170) has the molecular formula C5H9NOS2 and a molecular weight of 163.27 g/mol. Its IUPAC name is carbamodithioic acid;ethenoxyethene.

Molecular Properties

Compound Namecarbamodithioic acid;ethenoxyethene
PubChem CID87921170
Molecular FormulaC5H9NOS2
Molecular Weight163.27 g/mol
Exact Mass163.01
IUPAC Namecarbamodithioic acid;ethenoxyethene
SMILESC=COC=C.NC(=S)S
InChIInChI=1S/C4H6O.CH3NS2/c1-3-5-4-2;2-1(3)4/h3-4H,1-2H2;(H3,2,3,4)
InChIKeyCORUJDIZUABZSF-UHFFFAOYSA-N
XLogP1.45
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 carbamodithioic acid;ethenoxyethene?
The IUPAC name of carbamodithioic acid;ethenoxyethene (CID 87921170) is carbamodithioic acid;ethenoxyethene.
What is the SMILES notation for carbamodithioic acid;ethenoxyethene?
The canonical SMILES for carbamodithioic acid;ethenoxyethene is C=COC=C.NC(=S)S.
What is the InChIKey of carbamodithioic acid;ethenoxyethene?
The InChIKey is CORUJDIZUABZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.CH3NS2/c1-3-5-4-2;2-1(3)4/h3-4H,1-2H2;(H3,2,3,4).
What are the key properties of carbamodithioic acid;ethenoxyethene?
carbamodithioic acid;ethenoxyethene has a molecular weight of 163.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;ethenoxyethene is sourced from PubChem (CID 87921170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).