tert-butyl 3-isothiocyanatobenzoate

C12H13NO2S — CID 4062670

IUPACtert-butyl 3-isothiocyanatobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(N=C=S)c1
InChIInChI=1S/C12H13NO2S/c1-12(2,3)15-11(14)9-5-4-6-10(7-9)13-8-16/h4-7H,1-3H3
InChIKeyWUMCWUULWWVQGT-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl 3-isothiocyanatobenzoate

tert-butyl 3-isothiocyanatobenzoate (PubChem CID 4062670) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is tert-butyl 3-isothiocyanatobenzoate.

Molecular Properties

Compound Nametert-butyl 3-isothiocyanatobenzoate
PubChem CID4062670
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nametert-butyl 3-isothiocyanatobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(N=C=S)c1
InChIInChI=1S/C12H13NO2S/c1-12(2,3)15-11(14)9-5-4-6-10(7-9)13-8-16/h4-7H,1-3H3
InChIKeyWUMCWUULWWVQGT-UHFFFAOYSA-N
XLogP3.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664
tert-butyl 3-iodobenzoate
CID 18386959
tert-butyl 3-ethynylbenzoate
CID 71743555
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
methyl 3-isocyanatobenzoate
CID 2733366
1,3-diisothiocyanatobenzene
CID 18404
CID 162139404
CID 162139404
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
tert-butyl 3-[amino(methyl)amino]benzoate
CID 151677747
tert-butyl 3-(ethylamino)benzoate
CID 18375541
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-isothiocyanatobenzoate?
The IUPAC name of tert-butyl 3-isothiocyanatobenzoate (CID 4062670) is tert-butyl 3-isothiocyanatobenzoate.
What is the SMILES notation for tert-butyl 3-isothiocyanatobenzoate?
The canonical SMILES for tert-butyl 3-isothiocyanatobenzoate is CC(C)(C)OC(=O)c1cccc(N=C=S)c1.
What is the InChIKey of tert-butyl 3-isothiocyanatobenzoate?
The InChIKey is WUMCWUULWWVQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-12(2,3)15-11(14)9-5-4-6-10(7-9)13-8-16/h4-7H,1-3H3.
What are the key properties of tert-butyl 3-isothiocyanatobenzoate?
tert-butyl 3-isothiocyanatobenzoate has a molecular weight of 235.31 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-isothiocyanatobenzoate is sourced from PubChem (CID 4062670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).