3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate

C15H23N3O3S3 — CID 21137993

IUPAC3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate
SMILESN#COCCCSCC(CSCCCN=C=O)SCCCN=C=O
InChIInChI=1S/C15H23N3O3S3/c16-12-21-6-3-8-23-11-15(24-9-2-5-18-14-20)10-22-7-1-4-17-13-19/h15H,1-11H2
InChIKeyWXPFKEPFBOQSSQ-UHFFFAOYSA-N
MW389.57 g/mol
LogP2.89
Rot. Bonds17

About 3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate

3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate (PubChem CID 21137993) has the molecular formula C15H23N3O3S3 and a molecular weight of 389.57 g/mol. Its IUPAC name is 3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate.

Molecular Properties

Compound Name3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate
PubChem CID21137993
Molecular FormulaC15H23N3O3S3
Molecular Weight389.57 g/mol
Exact Mass389.09
IUPAC Name3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate
SMILESN#COCCCSCC(CSCCCN=C=O)SCCCN=C=O
InChIInChI=1S/C15H23N3O3S3/c16-12-21-6-3-8-23-11-15(24-9-2-5-18-14-20)10-22-7-1-4-17-13-19/h15H,1-11H2
InChIKeyWXPFKEPFBOQSSQ-UHFFFAOYSA-N
XLogP2.89
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate?
The IUPAC name of 3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate (CID 21137993) is 3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate.
What is the SMILES notation for 3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate?
The canonical SMILES for 3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate is N#COCCCSCC(CSCCCN=C=O)SCCCN=C=O.
What is the InChIKey of 3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate?
The InChIKey is WXPFKEPFBOQSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S3/c16-12-21-6-3-8-23-11-15(24-9-2-5-18-14-20)10-22-7-1-4-17-13-19/h15H,1-11H2.
What are the key properties of 3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate?
3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate has a molecular weight of 389.57 g/mol, XLogP of 2.89, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate is sourced from PubChem (CID 21137993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).