1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene

C24H22N4O4S — CID 175008156

IUPAC1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene
SMILESO=C=NCCc1cccc(Sc2cccc(CCN=C=O)c2CCN=C=O)c1CCN=C=O
InChIInChI=1S/C24H22N4O4S/c29-15-25-11-7-19-3-1-5-23(21(19)9-13-27-17-31)33-24-6-2-4-20(8-12-26-16-30)22(24)10-14-28-18-32/h1-6H,7-14H2
InChIKeyNWWXJJQALUWLQO-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.35
Rot. Bonds14

About 1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene

1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene (PubChem CID 175008156) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene.

Molecular Properties

Compound Name1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene
PubChem CID175008156
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene
SMILESO=C=NCCc1cccc(Sc2cccc(CCN=C=O)c2CCN=C=O)c1CCN=C=O
InChIInChI=1S/C24H22N4O4S/c29-15-25-11-7-19-3-1-5-23(21(19)9-13-27-17-31)33-24-6-2-4-20(8-12-26-16-30)22(24)10-14-28-18-32/h1-6H,7-14H2
InChIKeyNWWXJJQALUWLQO-UHFFFAOYSA-N
XLogP3.35
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 164523807
CID 164523807
1,2-bis(4-isocyanatobutyl)benzene
CID 22719328
1-(2-isocyanatoethyl)pyrene
CID 87562811
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624
4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene
CID 82649928
2-(isocyanatomethyl)-1,3-dimethylbenzene
CID 13257749
1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene
CID 117286923
2-isocyanatoethylbenzene;1-isocyanatooctadecane
CID 157275379
2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol
CID 23109193
1-(3-isocyanatopropyl)pyrene
CID 10850703
1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
CID 23503935
1-ethyl-2-(2-ethylphenyl)sulfanylbenzene
CID 19792412

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene?
The IUPAC name of 1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene (CID 175008156) is 1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene.
What is the SMILES notation for 1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene?
The canonical SMILES for 1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene is O=C=NCCc1cccc(Sc2cccc(CCN=C=O)c2CCN=C=O)c1CCN=C=O.
What is the InChIKey of 1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene?
The InChIKey is NWWXJJQALUWLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c29-15-25-11-7-19-3-1-5-23(21(19)9-13-27-17-31)33-24-6-2-4-20(8-12-26-16-30)22(24)10-14-28-18-32/h1-6H,7-14H2.
What are the key properties of 1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene?
1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene has a molecular weight of 462.53 g/mol, XLogP of 3.35, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene is sourced from PubChem (CID 175008156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).