1,1,1-triisothiocyanatoethane

C5H3N3S3 — CID 139891110

IUPAC1,1,1-triisothiocyanatoethane
SMILESCC(N=C=S)(N=C=S)N=C=S
InChIInChI=1S/C5H3N3S3/c1-5(6-2-9,7-3-10)8-4-11/h1H3
InChIKeyVUUVFKUBSMDGEW-UHFFFAOYSA-N
MW201.30 g/mol
LogP1.97
Rot. Bonds3

About 1,1,1-triisothiocyanatoethane

1,1,1-triisothiocyanatoethane (PubChem CID 139891110) has the molecular formula C5H3N3S3 and a molecular weight of 201.30 g/mol. Its IUPAC name is 1,1,1-triisothiocyanatoethane.

Molecular Properties

Compound Name1,1,1-triisothiocyanatoethane
PubChem CID139891110
Molecular FormulaC5H3N3S3
Molecular Weight201.30 g/mol
Exact Mass200.95
IUPAC Name1,1,1-triisothiocyanatoethane
SMILESCC(N=C=S)(N=C=S)N=C=S
InChIInChI=1S/C5H3N3S3/c1-5(6-2-9,7-3-10)8-4-11/h1H3
InChIKeyVUUVFKUBSMDGEW-UHFFFAOYSA-N
XLogP1.97
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1-triisothiocyanatoethane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-triisothiocyanatoethane?
The IUPAC name of 1,1,1-triisothiocyanatoethane (CID 139891110) is 1,1,1-triisothiocyanatoethane.
What is the SMILES notation for 1,1,1-triisothiocyanatoethane?
The canonical SMILES for 1,1,1-triisothiocyanatoethane is CC(N=C=S)(N=C=S)N=C=S.
What is the InChIKey of 1,1,1-triisothiocyanatoethane?
The InChIKey is VUUVFKUBSMDGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3S3/c1-5(6-2-9,7-3-10)8-4-11/h1H3.
What are the key properties of 1,1,1-triisothiocyanatoethane?
1,1,1-triisothiocyanatoethane has a molecular weight of 201.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-triisothiocyanatoethane is sourced from PubChem (CID 139891110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).