butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate

C18H25BrO5S — CID 90276173

IUPACbutyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
SMILESCCCCOC(=O)c1c(SC)ccc(CBr)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C18H25BrO5S/c1-6-7-10-22-16(20)14-13(25-5)9-8-12(11-19)15(14)23-17(21)24-18(2,3)4/h8-9H,6-7,10-11H2,1-5H3
InChIKeyFLRIGNJYZMUPHA-UHFFFAOYSA-N
MW433.36 g/mol
LogP5.57
Rot. Bonds7

About butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate

butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate (PubChem CID 90276173) has the molecular formula C18H25BrO5S and a molecular weight of 433.36 g/mol. Its IUPAC name is butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate.

Molecular Properties

Compound Namebutyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
PubChem CID90276173
Molecular FormulaC18H25BrO5S
Molecular Weight433.36 g/mol
Exact Mass432.06
IUPAC Namebutyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
SMILESCCCCOC(=O)c1c(SC)ccc(CBr)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C18H25BrO5S/c1-6-7-10-22-16(20)14-13(25-5)9-8-12(11-19)15(14)23-17(21)24-18(2,3)4/h8-9H,6-7,10-11H2,1-5H3
InChIKeyFLRIGNJYZMUPHA-UHFFFAOYSA-N
XLogP5.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The IUPAC name of butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate (CID 90276173) is butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate.
What is the SMILES notation for butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The canonical SMILES for butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate is CCCCOC(=O)c1c(SC)ccc(CBr)c1OC(=O)OC(C)(C)C.
What is the InChIKey of butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The InChIKey is FLRIGNJYZMUPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO5S/c1-6-7-10-22-16(20)14-13(25-5)9-8-12(11-19)15(14)23-17(21)24-18(2,3)4/h8-9H,6-7,10-11H2,1-5H3.
What are the key properties of butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate has a molecular weight of 433.36 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate is sourced from PubChem (CID 90276173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).