1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene

C12H15NO2S — CID 105499471

IUPAC1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene
SMILESCOc1c(SC)cccc1C(C)(C)N=C=O
InChIInChI=1S/C12H15NO2S/c1-12(2,13-8-14)9-6-5-7-10(16-4)11(9)15-3/h5-7H,1-4H3
InChIKeyCCHKIPYSIWRWIF-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.99
Rot. Bonds4

About 1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene

1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene (PubChem CID 105499471) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene
PubChem CID105499471
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene
SMILESCOc1c(SC)cccc1C(C)(C)N=C=O
InChIInChI=1S/C12H15NO2S/c1-12(2,13-8-14)9-6-5-7-10(16-4)11(9)15-3/h5-7H,1-4H3
InChIKeyCCHKIPYSIWRWIF-UHFFFAOYSA-N
XLogP2.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene?
The IUPAC name of 1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene (CID 105499471) is 1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene.
What is the SMILES notation for 1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene?
The canonical SMILES for 1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene is COc1c(SC)cccc1C(C)(C)N=C=O.
What is the InChIKey of 1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene?
The InChIKey is CCHKIPYSIWRWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-12(2,13-8-14)9-6-5-7-10(16-4)11(9)15-3/h5-7H,1-4H3.
What are the key properties of 1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene?
1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene has a molecular weight of 237.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene is sourced from PubChem (CID 105499471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).