2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene

C19H21NOS — CID 13272147

IUPAC2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene
SMILESCC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N=C=S
InChIInChI=1S/C19H21NOS/c1-13(2)17-10-16(21-15-8-6-5-7-9-15)11-18(14(3)4)19(17)20-12-22/h5-11,13-14H,1-4H3
InChIKeyZZNJNNXQRSAGSP-UHFFFAOYSA-N
MW311.45 g/mol
LogP6.46
Rot. Bonds5

About 2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene

2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene (PubChem CID 13272147) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene.

Molecular Properties

Compound Name2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene
PubChem CID13272147
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene
SMILESCC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N=C=S
InChIInChI=1S/C19H21NOS/c1-13(2)17-10-16(21-15-8-6-5-7-9-15)11-18(14(3)4)19(17)20-12-22/h5-11,13-14H,1-4H3
InChIKeyZZNJNNXQRSAGSP-UHFFFAOYSA-N
XLogP6.46
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.45
LogP ≤ 56.46
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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Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene?
The IUPAC name of 2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene (CID 13272147) is 2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene.
What is the SMILES notation for 2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene?
The canonical SMILES for 2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene is CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N=C=S.
What is the InChIKey of 2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene?
The InChIKey is ZZNJNNXQRSAGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-13(2)17-10-16(21-15-8-6-5-7-9-15)11-18(14(3)4)19(17)20-12-22/h5-11,13-14H,1-4H3.
What are the key properties of 2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene?
2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene has a molecular weight of 311.45 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene is sourced from PubChem (CID 13272147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).