1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene

C14H16N2O2S — CID 3018679

IUPAC1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene
SMILESO=C=NCCCCCCSc1ccccc1N=C=O
InChIInChI=1S/C14H16N2O2S/c17-11-15-9-5-1-2-6-10-19-14-8-4-3-7-13(14)16-12-18/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyIZBAMDYBRZXAAW-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.64
Rot. Bonds9

About 1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene

1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene (PubChem CID 3018679) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene.

Molecular Properties

Compound Name1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene
PubChem CID3018679
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene
SMILESO=C=NCCCCCCSc1ccccc1N=C=O
InChIInChI=1S/C14H16N2O2S/c17-11-15-9-5-1-2-6-10-19-14-8-4-3-7-13(14)16-12-18/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyIZBAMDYBRZXAAW-UHFFFAOYSA-N
XLogP3.64
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene
CID 23454973
10-isocyanato-1-phenyldecan-1-ol
CID 155127886
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
(4-isocyanato-1-phenylbutyl)benzene
CID 174773142
1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane
CID 160975512
1,2-bis(4-isocyanatobutyl)benzene
CID 22719328
1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene
CID 54053146
benzene;1,2-diisocyanatobenzene
CID 159551146
2-isocyanatoethylbenzene;1-isocyanatooctadecane
CID 157275379
10-isocyanatodecoxybenzene
CID 18431201
1,2-diisocyanatobenzene;ethene
CID 159765986

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene?
The IUPAC name of 1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene (CID 3018679) is 1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene.
What is the SMILES notation for 1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene?
The canonical SMILES for 1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene is O=C=NCCCCCCSc1ccccc1N=C=O.
What is the InChIKey of 1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene?
The InChIKey is IZBAMDYBRZXAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-11-15-9-5-1-2-6-10-19-14-8-4-3-7-13(14)16-12-18/h3-4,7-8H,1-2,5-6,9-10H2.
What are the key properties of 1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene?
1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene has a molecular weight of 276.36 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene is sourced from PubChem (CID 3018679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).