2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane

C14H20N2OS — CID 143641044

IUPAC2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane
SMILESCC.N#COSCCc1ccc(CN2CC2)cc1
InChIInChI=1S/C12H14N2OS.C2H6/c13-10-15-16-8-5-11-1-3-12(4-2-11)9-14-6-7-14;1-2/h1-4H,5-9H2;1-2H3
InChIKeyJJUSVLJEJFTDMX-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.22
Rot. Bonds6

About 2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane

2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane (PubChem CID 143641044) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane.

Molecular Properties

Compound Name2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane
PubChem CID143641044
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane
SMILESCC.N#COSCCc1ccc(CN2CC2)cc1
InChIInChI=1S/C12H14N2OS.C2H6/c13-10-15-16-8-5-11-1-3-12(4-2-11)9-14-6-7-14;1-2/h1-4H,5-9H2;1-2H3
InChIKeyJJUSVLJEJFTDMX-UHFFFAOYSA-N
XLogP3.22
TPSA36.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane 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 2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane?
The IUPAC name of 2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane (CID 143641044) is 2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane.
What is the SMILES notation for 2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane?
The canonical SMILES for 2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane is CC.N#COSCCc1ccc(CN2CC2)cc1.
What is the InChIKey of 2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane?
The InChIKey is JJUSVLJEJFTDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS.C2H6/c13-10-15-16-8-5-11-1-3-12(4-2-11)9-14-6-7-14;1-2/h1-4H,5-9H2;1-2H3.
What are the key properties of 2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane?
2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane has a molecular weight of 264.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane is sourced from PubChem (CID 143641044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).