1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene

C13H17NOS — CID 82496669

IUPAC1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene
SMILESCOc1c(N=C=S)cc(C)cc1C(C)(C)C
InChIInChI=1S/C13H17NOS/c1-9-6-10(13(2,3)4)12(15-5)11(7-9)14-8-16/h6-7H,1-5H3
InChIKeyITUPLAQJVRTPSH-UHFFFAOYSA-N
MW235.35 g/mol
LogP4.04
Rot. Bonds2

About 1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene

1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene (PubChem CID 82496669) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene
PubChem CID82496669
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene
SMILESCOc1c(N=C=S)cc(C)cc1C(C)(C)C
InChIInChI=1S/C13H17NOS/c1-9-6-10(13(2,3)4)12(15-5)11(7-9)14-8-16/h6-7H,1-5H3
InChIKeyITUPLAQJVRTPSH-UHFFFAOYSA-N
XLogP4.04
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 54.04
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

1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene
CID 91417715
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608
5-(3-tert-butyl-2-methoxy-5-methylphenyl)-2H-tetrazole
CID 82295340
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-N-methylethanamine
CID 95452310
1,4-ditert-butyl-2-isothiocyanatobenzene
CID 10562467
1,3,5-tritert-butyl-2-isothiocyanatobenzene
CID 13308804
1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene
CID 20731092
1-tert-butyl-3-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-5-methylbenzene
CID 68742471
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone
CID 82291654
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-1,3-dioxolane
CID 83959269
1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethane-1,2-diol
CID 82292256
1-tert-butyl-2,3-dimethoxy-4,5-dimethylbenzene
CID 173207102

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene?
The IUPAC name of 1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene (CID 82496669) is 1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene.
What is the SMILES notation for 1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene?
The canonical SMILES for 1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene is COc1c(N=C=S)cc(C)cc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene?
The InChIKey is ITUPLAQJVRTPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9-6-10(13(2,3)4)12(15-5)11(7-9)14-8-16/h6-7H,1-5H3.
What are the key properties of 1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene?
1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene has a molecular weight of 235.35 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene is sourced from PubChem (CID 82496669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).