4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol

C18H19NO2S — CID 163655428

IUPAC4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol
SMILESCCc1cccc(N=C=O)c1COc1cc(C)c(S)cc1C
InChIInChI=1S/C18H19NO2S/c1-4-14-6-5-7-16(19-11-20)15(14)10-21-17-8-13(3)18(22)9-12(17)2/h5-9,22H,4,10H2,1-3H3
InChIKeyIPUVZNNOIJBQQS-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.70
Rot. Bonds5

About 4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol

4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol (PubChem CID 163655428) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol.

Molecular Properties

Compound Name4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol
PubChem CID163655428
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol
SMILESCCc1cccc(N=C=O)c1COc1cc(C)c(S)cc1C
InChIInChI=1S/C18H19NO2S/c1-4-14-6-5-7-16(19-11-20)15(14)10-21-17-8-13(3)18(22)9-12(17)2/h5-9,22H,4,10H2,1-3H3
InChIKeyIPUVZNNOIJBQQS-UHFFFAOYSA-N
XLogP4.70
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol
CID 163475339
N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine
CID 118459573
1-ethyl-2-hexyl-3-isocyanatobenzene
CID 88782236
N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide
CID 90192947
3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride
CID 121367485
1-ethyl-2-isocyanatobenzene
CID 583486
1-[4-[(2-isocyanato-6-methylphenyl)methoxy]-3-methylphenyl]-2-methyl-2H-pyridine
CID 121331391
S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
CID 122649579
2-butyl-1,3-diisocyanatobenzene
CID 87259034
N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 129038909
1,3-diisocyanato-2-propylbenzene
CID 141450228
2-[(2,4-dimethylphenoxy)methyl]-3-ethylaniline
CID 118244149

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol?
The IUPAC name of 4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol (CID 163655428) is 4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol.
What is the SMILES notation for 4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol?
The canonical SMILES for 4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol is CCc1cccc(N=C=O)c1COc1cc(C)c(S)cc1C.
What is the InChIKey of 4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol?
The InChIKey is IPUVZNNOIJBQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-4-14-6-5-7-16(19-11-20)15(14)10-21-17-8-13(3)18(22)9-12(17)2/h5-9,22H,4,10H2,1-3H3.
What are the key properties of 4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol?
4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol has a molecular weight of 313.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol is sourced from PubChem (CID 163655428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).