tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate

C18H20O3S — CID 135065898

IUPACtert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C12C(=O)CCC1C=C2Sc1ccccc1
InChIInChI=1S/C18H20O3S/c1-17(2,3)21-16(20)18-12(9-10-14(18)19)11-15(18)22-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyJNSUGVDNPLWZRP-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.98
Rot. Bonds3

About tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate

tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate (PubChem CID 135065898) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
PubChem CID135065898
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Nametert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C12C(=O)CCC1C=C2Sc1ccccc1
InChIInChI=1S/C18H20O3S/c1-17(2,3)21-16(20)18-12(9-10-14(18)19)11-15(18)22-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyJNSUGVDNPLWZRP-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Methyl 1-[3,3-bis(phenylsulfanyl)cyclohexyl]-2-oxocyclopentane-1-carboxylate
CID 13927500
Ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 53388094
Methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 72751296
Methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
CID 85401784
Ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate
CID 134858088
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate
CID 135010750
methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 135049980
(4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one
CID 164673227
Methyl 2-oxo-1-(2-(phenylthio)ethyl)cyclopentanecarboxylate
CID 365781
methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate
CID 11108664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate (CID 135065898) is tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate is CC(C)(C)OC(=O)C12C(=O)CCC1C=C2Sc1ccccc1.
What is the InChIKey of tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate?
The InChIKey is JNSUGVDNPLWZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-17(2,3)21-16(20)18-12(9-10-14(18)19)11-15(18)22-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate?
tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate is sourced from PubChem (CID 135065898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).