1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane

C16H22N4O4S — CID 57263337

IUPAC1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane
SMILESO=C=NCCCCCC(N=C=O)SC(CCCCCN=C=O)N=C=O
InChIInChI=1S/C16H22N4O4S/c21-11-17-9-5-1-3-7-15(19-13-23)25-16(20-14-24)8-4-2-6-10-18-12-22/h15-16H,1-10H2
InChIKeyICRYCZUYWSXNMF-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.84
Rot. Bonds16

About 1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane

1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane (PubChem CID 57263337) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane.

Molecular Properties

Compound Name1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane
PubChem CID57263337
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane
SMILESO=C=NCCCCCC(N=C=O)SC(CCCCCN=C=O)N=C=O
InChIInChI=1S/C16H22N4O4S/c21-11-17-9-5-1-3-7-15(19-13-23)25-16(20-14-24)8-4-2-6-10-18-12-22/h15-16H,1-10H2
InChIKeyICRYCZUYWSXNMF-UHFFFAOYSA-N
XLogP2.84
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,1,5-triisocyanatopentane
CID 134346461
1,15-diisocyanatopentadecane
CID 14454785
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1-isocyanato-23-methyltetracosane
CID 140840712
(7S)-1,7-diisocyanatoundecane
CID 89383286
1,9-diisocyanato-7,8,10-trimethylundecane
CID 175032779
9,19-diisocyanatononadec-1-ene
CID 88776266
2,3-difluoro-1,8-diisocyanatooctane
CID 89251387
5,9-diisocyanatononanoic acid
CID 88800623
1-isocyanato-4-(isocyanatodisulfanyl)butane
CID 23072615
1-isocyanato-10-prop-1-enoxyundecane
CID 151949072

Frequently Asked Questions

What is the IUPAC name of 1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane?
The IUPAC name of 1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane (CID 57263337) is 1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane.
What is the SMILES notation for 1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane?
The canonical SMILES for 1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane is O=C=NCCCCCC(N=C=O)SC(CCCCCN=C=O)N=C=O.
What is the InChIKey of 1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane?
The InChIKey is ICRYCZUYWSXNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c21-11-17-9-5-1-3-7-15(19-13-23)25-16(20-14-24)8-4-2-6-10-18-12-22/h15-16H,1-10H2.
What are the key properties of 1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane?
1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane has a molecular weight of 366.44 g/mol, XLogP of 2.84, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane is sourced from PubChem (CID 57263337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).