2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate

C12H13N3O2S3 — CID 121014576

IUPAC2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate
SMILESN#CSCCN(CCSC#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13N3O2S3/c13-10-18-8-6-15(7-9-19-11-14)20(16,17)12-4-2-1-3-5-12/h1-5H,6-9H2
InChIKeyPBPXYBQECCLHGB-UHFFFAOYSA-N
MW327.46 g/mol
LogP2.11
Rot. Bonds8

About 2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate

2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate (PubChem CID 121014576) has the molecular formula C12H13N3O2S3 and a molecular weight of 327.46 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate.

Molecular Properties

Compound Name2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate
PubChem CID121014576
Molecular FormulaC12H13N3O2S3
Molecular Weight327.46 g/mol
Exact Mass327.02
IUPAC Name2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate
SMILESN#CSCCN(CCSC#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13N3O2S3/c13-10-18-8-6-15(7-9-19-11-14)20(16,17)12-4-2-1-3-5-12/h1-5H,6-9H2
InChIKeyPBPXYBQECCLHGB-UHFFFAOYSA-N
XLogP2.11
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate?
The IUPAC name of 2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate (CID 121014576) is 2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate.
What is the SMILES notation for 2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate?
The canonical SMILES for 2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate is N#CSCCN(CCSC#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate?
The InChIKey is PBPXYBQECCLHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S3/c13-10-18-8-6-15(7-9-19-11-14)20(16,17)12-4-2-1-3-5-12/h1-5H,6-9H2.
What are the key properties of 2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate?
2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate has a molecular weight of 327.46 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(2-thiocyanatoethyl)amino]ethyl thiocyanate is sourced from PubChem (CID 121014576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).