tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate

C14H22O3S — CID 138557166

IUPACtert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)SC1CC2CC1CC2C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O3S/c1-8(15)18-12-7-9-5-10(12)6-11(9)13(16)17-14(2,3)4/h9-12H,5-7H2,1-4H3
InChIKeyFWQYOBPIRVJTRM-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 138557166) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID138557166
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Nametert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)SC1CC2CC1CC2C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O3S/c1-8(15)18-12-7-9-5-10(12)6-11(9)13(16)17-14(2,3)4/h9-12H,5-7H2,1-4H3
InChIKeyFWQYOBPIRVJTRM-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate
CID 129175526
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate
CID 139880192
tert-butyl (4R)-4-fluoro-2-(2-methylpropanoyl)cyclopentane-1-carboxylate
CID 121475931
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate
CID 163458051
tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate
CID 70333354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate (CID 138557166) is tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate is CC(=O)SC1CC2CC1CC2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FWQYOBPIRVJTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-8(15)18-12-7-9-5-10(12)6-11(9)13(16)17-14(2,3)4/h9-12H,5-7H2,1-4H3.
What are the key properties of tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 270.39 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 138557166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).