1-(disulfanyl)-1-isocyanatoethane

C3H5NOS2 — CID 174657976

IUPAC1-(disulfanyl)-1-isocyanatoethane
SMILESCC(N=C=O)SS
InChIInChI=1S/C3H5NOS2/c1-3(7-6)4-2-5/h3,6H,1H3
InChIKeyHPIJAFJEMGQDSX-UHFFFAOYSA-N
MW135.21 g/mol
LogP1.25
Rot. Bonds2

About 1-(disulfanyl)-1-isocyanatoethane

1-(disulfanyl)-1-isocyanatoethane (PubChem CID 174657976) has the molecular formula C3H5NOS2 and a molecular weight of 135.21 g/mol. Its IUPAC name is 1-(disulfanyl)-1-isocyanatoethane.

Molecular Properties

Compound Name1-(disulfanyl)-1-isocyanatoethane
PubChem CID174657976
Molecular FormulaC3H5NOS2
Molecular Weight135.21 g/mol
Exact Mass134.98
IUPAC Name1-(disulfanyl)-1-isocyanatoethane
SMILESCC(N=C=O)SS
InChIInChI=1S/C3H5NOS2/c1-3(7-6)4-2-5/h3,6H,1H3
InChIKeyHPIJAFJEMGQDSX-UHFFFAOYSA-N
XLogP1.25
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(disulfanyl)-1-isocyanatoethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloroethylsulfanyl)-1-isocyanatoethane
CID 21490454
2-isocyanato-3-methylbutane
CID 53399131
(3S)-2-chloro-3-isocyanatobutane
CID 163897337
(2R)-1,1,1-trifluoro-2-isocyanatopropane
CID 86277446
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
2-isocyanato-3-methylpentane
CID 63109842
1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol
CID 88767941
1,3-dimethylcyclohexane;2-isocyanatopropane
CID 159407398
(2R)-1-chloro-2-isocyanato-3-methylbutane
CID 101070723
1-isocyanatoethyl(trimethoxy)silane
CID 22238674
2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane
CID 141395723
1,1-diisocyanato-5-methylhexane
CID 141009823

Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)-1-isocyanatoethane?
The IUPAC name of 1-(disulfanyl)-1-isocyanatoethane (CID 174657976) is 1-(disulfanyl)-1-isocyanatoethane.
What is the SMILES notation for 1-(disulfanyl)-1-isocyanatoethane?
The canonical SMILES for 1-(disulfanyl)-1-isocyanatoethane is CC(N=C=O)SS.
What is the InChIKey of 1-(disulfanyl)-1-isocyanatoethane?
The InChIKey is HPIJAFJEMGQDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NOS2/c1-3(7-6)4-2-5/h3,6H,1H3.
What are the key properties of 1-(disulfanyl)-1-isocyanatoethane?
1-(disulfanyl)-1-isocyanatoethane has a molecular weight of 135.21 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)-1-isocyanatoethane is sourced from PubChem (CID 174657976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).