tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate

C19H27O4S+ — CID 23535053

IUPACtert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(C(=O)C(C)(C)[S+]2CCCC2)cc1
InChIInChI=1S/C19H27O4S/c1-18(2,3)23-17(21)22-15-10-8-14(9-11-15)16(20)19(4,5)24-12-6-7-13-24/h8-11H,6-7,12-13H2,1-5H3/q+1
InChIKeyGOFZMQYBVMDVME-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate

tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate (PubChem CID 23535053) has the molecular formula C19H27O4S+ and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate
PubChem CID23535053
Molecular FormulaC19H27O4S+
Molecular Weight351.49 g/mol
Exact Mass351.16
IUPAC Nametert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(C(=O)C(C)(C)[S+]2CCCC2)cc1
InChIInChI=1S/C19H27O4S/c1-18(2,3)23-17(21)22-15-10-8-14(9-11-15)16(20)19(4,5)24-12-6-7-13-24/h8-11H,6-7,12-13H2,1-5H3/q+1
InChIKeyGOFZMQYBVMDVME-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
[4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753383
dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate
CID 73054651
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate
CID 118151584
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate
CID 168800861
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate (CID 23535053) is tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate is CC(C)(C)OC(=O)Oc1ccc(C(=O)C(C)(C)[S+]2CCCC2)cc1.
What is the InChIKey of tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate?
The InChIKey is GOFZMQYBVMDVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27O4S/c1-18(2,3)23-17(21)22-15-10-8-14(9-11-15)16(20)19(4,5)24-12-6-7-13-24/h8-11H,6-7,12-13H2,1-5H3/q+1.
What are the key properties of tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate?
tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate has a molecular weight of 351.49 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate is sourced from PubChem (CID 23535053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).