1-isothiocyanato-3-phenoxybenzene

C13H9NOS — CID 22041281

IUPAC1-isothiocyanato-3-phenoxybenzene
SMILESS=C=Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C13H9NOS/c16-10-14-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H
InChIKeyPWRIWSXXZAHPKO-UHFFFAOYSA-N
MW227.29 g/mol
LogP4.21
Rot. Bonds3

About 1-isothiocyanato-3-phenoxybenzene

1-isothiocyanato-3-phenoxybenzene (PubChem CID 22041281) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-isothiocyanato-3-phenoxybenzene.

Molecular Properties

Compound Name1-isothiocyanato-3-phenoxybenzene
PubChem CID22041281
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name1-isothiocyanato-3-phenoxybenzene
SMILESS=C=Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C13H9NOS/c16-10-14-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H
InChIKeyPWRIWSXXZAHPKO-UHFFFAOYSA-N
XLogP4.21
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

isothiocyanatobenzene;sulfane
CID 159826768
1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
1-isocyanato-3-(2-phenylphenoxy)benzene
CID 139835407
1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
CID 139902783
1-fluoro-4-[3-[3-[3-[3-(4-fluorophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]benzene
CID 22338364
iron;phenoxybenzene
CID 174434720
CID 159259752
CID 159259752
potassium phenoxybenzene
CID 19858586
2-(2,5-diphenoxyphenyl)-N,2-diphenylethenimine
CID 118642834
3-(4-isocyanatophenoxy)aniline
CID 169296834
N-(3-phenoxyphenyl)-1-thiophen-3-ylmethanimine
CID 23765720

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-3-phenoxybenzene?
The IUPAC name of 1-isothiocyanato-3-phenoxybenzene (CID 22041281) is 1-isothiocyanato-3-phenoxybenzene.
What is the SMILES notation for 1-isothiocyanato-3-phenoxybenzene?
The canonical SMILES for 1-isothiocyanato-3-phenoxybenzene is S=C=Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-isothiocyanato-3-phenoxybenzene?
The InChIKey is PWRIWSXXZAHPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c16-10-14-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H.
What are the key properties of 1-isothiocyanato-3-phenoxybenzene?
1-isothiocyanato-3-phenoxybenzene has a molecular weight of 227.29 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-3-phenoxybenzene is sourced from PubChem (CID 22041281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).