1-isocyanato-2-sulfanyloxyethane

C3H5NO2S — CID 150792166

IUPAC1-isocyanato-2-sulfanyloxyethane
SMILESO=C=NCCOS
InChIInChI=1S/C3H5NO2S/c5-3-4-1-2-6-7/h7H,1-2H2
InChIKeyKEBQFNVBVXZVHC-UHFFFAOYSA-N
MW119.15 g/mol
LogP0.18
Rot. Bonds3

About 1-isocyanato-2-sulfanyloxyethane

1-isocyanato-2-sulfanyloxyethane (PubChem CID 150792166) has the molecular formula C3H5NO2S and a molecular weight of 119.15 g/mol. Its IUPAC name is 1-isocyanato-2-sulfanyloxyethane.

Molecular Properties

Compound Name1-isocyanato-2-sulfanyloxyethane
PubChem CID150792166
Molecular FormulaC3H5NO2S
Molecular Weight119.15 g/mol
Exact Mass119.00
IUPAC Name1-isocyanato-2-sulfanyloxyethane
SMILESO=C=NCCOS
InChIInChI=1S/C3H5NO2S/c5-3-4-1-2-6-7/h7H,1-2H2
InChIKeyKEBQFNVBVXZVHC-UHFFFAOYSA-N
XLogP0.18
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.15
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-difluorophosphoryloxy-2-isocyanatoethane
CID 170418364
2-isocyanatoethoxy(dimethyl)silane
CID 123737598
1,2-diisocyanatoethane;hydrazine
CID 155127889
2-isocyanatoethyl acetate
CID 13135080
isocyanato-tris(2-isocyanatoethoxy)silane
CID 154104954
2-isocyanatoethoxy(dimethoxy)silane
CID 173008486
1-isocyanato-6-(6-isocyanatohexoxy)hexane
CID 139782672
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,15-diisocyanatopentadecane
CID 14454785
5-isocyanatopentoxysilane
CID 123538947
2-(2-isocyanatoethoxymethyl)oxirane
CID 87981814

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-sulfanyloxyethane?
The IUPAC name of 1-isocyanato-2-sulfanyloxyethane (CID 150792166) is 1-isocyanato-2-sulfanyloxyethane.
What is the SMILES notation for 1-isocyanato-2-sulfanyloxyethane?
The canonical SMILES for 1-isocyanato-2-sulfanyloxyethane is O=C=NCCOS.
What is the InChIKey of 1-isocyanato-2-sulfanyloxyethane?
The InChIKey is KEBQFNVBVXZVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO2S/c5-3-4-1-2-6-7/h7H,1-2H2.
What are the key properties of 1-isocyanato-2-sulfanyloxyethane?
1-isocyanato-2-sulfanyloxyethane has a molecular weight of 119.15 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-sulfanyloxyethane is sourced from PubChem (CID 150792166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).