tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate

C16H22O2S — CID 15723330

IUPACtert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C)(Sc2ccccc2)C1
InChIInChI=1S/C16H22O2S/c1-15(2,3)18-14(17)12-10-16(4,11-12)19-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyWJLCDRAIESDROZ-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.29
Rot. Bonds3

About tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate

tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate (PubChem CID 15723330) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate
PubChem CID15723330
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Nametert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C)(Sc2ccccc2)C1
InChIInChI=1S/C16H22O2S/c1-15(2,3)18-14(17)12-10-16(4,11-12)19-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyWJLCDRAIESDROZ-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-tert-butyl (1S,2R)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate
CID 101902642
cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate
CID 135061261
Tert-butyl 3-phenylsulfanylpropanoate
CID 12030892
Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
[2-Methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate
CID 154717057
Tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate
CID 71018069
Tert-butyl 2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate
CID 145757413
4-(1-Phenylthio-trans-2-octenyl)-oxolane-2-one
CID 13946785
2-Phenylsulfanylethyl pentanoate
CID 169880890
Methyl 4-(phenylsulfanyl)-3-cyclohexene-1-carboxylate
CID 12308502
Methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate
CID 12586518
Ethyl 2-[2,2-bis(phenylsulfanyl)propyl]pent-4-enoate
CID 13843907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate (CID 15723330) is tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1CC(C)(Sc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate?
The InChIKey is WJLCDRAIESDROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-15(2,3)18-14(17)12-10-16(4,11-12)19-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate?
tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate has a molecular weight of 278.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 15723330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).