methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate

C13H16O2S — CID 12586518

IUPACmethyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C)(Sc2ccccc2)C1
InChIInChI=1S/C13H16O2S/c1-13(8-10(9-13)12(14)15-2)16-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyHOVXVXALQSJEJG-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.12
Rot. Bonds3

About methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate

methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate (PubChem CID 12586518) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate
PubChem CID12586518
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namemethyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C)(Sc2ccccc2)C1
InChIInChI=1S/C13H16O2S/c1-13(8-10(9-13)12(14)15-2)16-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyHOVXVXALQSJEJG-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
1-(Benzenesulfinyl)cyclobutane-1-carboxylic acid
CID 155822847
Methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate
CID 14984519
Phenylsulfanylmethyl 2,2-dimethylpropanoate
CID 11746278
Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
Methyl 5-phenylsulfanylpentanoate
CID 12718410
Methyl 6-phenylsulfanylhexanoate
CID 13839703
3-Methyl-3-(phenylsulfanyl)butanoic acid
CID 21727916
Dimethyl (2-(phenylthio)ethyl)malonate
CID 390699

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate?
The IUPAC name of methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate (CID 12586518) is methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate is COC(=O)C1CC(C)(Sc2ccccc2)C1.
What is the InChIKey of methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate?
The InChIKey is HOVXVXALQSJEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-13(8-10(9-13)12(14)15-2)16-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate?
methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate has a molecular weight of 236.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 12586518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).