Isothiocyanic acid;1,3-oxazolidine-2-thione

C4H6N2OS2 — CID 87465878

IUPACisothiocyanic acid;1,3-oxazolidine-2-thione
SMILESN=C=S.S=C1NCCO1
InChIInChI=1S/C3H5NOS.CHNS/c6-3-4-1-2-5-3;2-1-3/h1-2H2,(H,4,6);2H
InChIKeyLYAFGIULIZDBNB-UHFFFAOYSA-N
MW162.24 g/mol
LogP0.56
Rot. Bonds

About Isothiocyanic acid;1,3-oxazolidine-2-thione

Isothiocyanic acid;1,3-oxazolidine-2-thione (PubChem CID 87465878) has the molecular formula C4H6N2OS2 and a molecular weight of 162.24 g/mol. Its IUPAC name is isothiocyanic acid;1,3-oxazolidine-2-thione.

Molecular Properties

Compound NameIsothiocyanic acid;1,3-oxazolidine-2-thione
PubChem CID87465878
Molecular FormulaC4H6N2OS2
Molecular Weight162.24 g/mol
Exact Mass161.99
IUPAC Nameisothiocyanic acid;1,3-oxazolidine-2-thione
SMILESN=C=S.S=C1NCCO1
InChIInChI=1S/C3H5NOS.CHNS/c6-3-4-1-2-5-3;2-1-3/h1-2H2,(H,4,6);2H
InChIKeyLYAFGIULIZDBNB-UHFFFAOYSA-N
XLogP0.56
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Isothiocyanic acid;1,3-oxazolidine-2-thione?
The IUPAC name of Isothiocyanic acid;1,3-oxazolidine-2-thione (CID 87465878) is isothiocyanic acid;1,3-oxazolidine-2-thione.
What is the SMILES notation for Isothiocyanic acid;1,3-oxazolidine-2-thione?
The canonical SMILES for Isothiocyanic acid;1,3-oxazolidine-2-thione is N=C=S.S=C1NCCO1.
What is the InChIKey of Isothiocyanic acid;1,3-oxazolidine-2-thione?
The InChIKey is LYAFGIULIZDBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NOS.CHNS/c6-3-4-1-2-5-3;2-1-3/h1-2H2,(H,4,6);2H.
What are the key properties of Isothiocyanic acid;1,3-oxazolidine-2-thione?
Isothiocyanic acid;1,3-oxazolidine-2-thione has a molecular weight of 162.24 g/mol, XLogP of 0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Isothiocyanic acid;1,3-oxazolidine-2-thione is sourced from PubChem (CID 87465878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).