4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate

C18H29N3O3S3 — CID 21137992

IUPAC4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate
SMILESN#COCCCCSCC(CSCCCCN=C=O)SCCCCN=C=O
InChIInChI=1S/C18H29N3O3S3/c19-15-24-9-3-6-11-26-14-18(27-12-5-2-8-21-17-23)13-25-10-4-1-7-20-16-22/h18H,1-14H2
InChIKeyMMVPXASZWZONDA-UHFFFAOYSA-N
MW431.65 g/mol
LogP4.06
Rot. Bonds20

About 4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate

4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate (PubChem CID 21137992) has the molecular formula C18H29N3O3S3 and a molecular weight of 431.65 g/mol. Its IUPAC name is 4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate.

Molecular Properties

Compound Name4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate
PubChem CID21137992
Molecular FormulaC18H29N3O3S3
Molecular Weight431.65 g/mol
Exact Mass431.14
IUPAC Name4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate
SMILESN#COCCCCSCC(CSCCCCN=C=O)SCCCCN=C=O
InChIInChI=1S/C18H29N3O3S3/c19-15-24-9-3-6-11-26-14-18(27-12-5-2-8-21-17-23)13-25-10-4-1-7-20-16-22/h18H,1-14H2
InChIKeyMMVPXASZWZONDA-UHFFFAOYSA-N
XLogP4.06
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 54.06
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 4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate?
The IUPAC name of 4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate (CID 21137992) is 4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate.
What is the SMILES notation for 4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate?
The canonical SMILES for 4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate is N#COCCCCSCC(CSCCCCN=C=O)SCCCCN=C=O.
What is the InChIKey of 4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate?
The InChIKey is MMVPXASZWZONDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S3/c19-15-24-9-3-6-11-26-14-18(27-12-5-2-8-21-17-23)13-25-10-4-1-7-20-16-22/h18H,1-14H2.
What are the key properties of 4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate?
4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate has a molecular weight of 431.65 g/mol, XLogP of 4.06, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate is sourced from PubChem (CID 21137992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).