methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate

C12H13FO2S — CID 117035056

IUPACmethyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(Sc2ccc(F)cc2)CCC1
InChIInChI=1S/C12H13FO2S/c1-15-11(14)12(7-2-8-12)16-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyUPWOFEITPBVCEA-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.01
Rot. Bonds3

About methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate

methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate (PubChem CID 117035056) has the molecular formula C12H13FO2S and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate
PubChem CID117035056
Molecular FormulaC12H13FO2S
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC Namemethyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(Sc2ccc(F)cc2)CCC1
InChIInChI=1S/C12H13FO2S/c1-15-11(14)12(7-2-8-12)16-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyUPWOFEITPBVCEA-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl-4-(phenylthio)butanoate
CID 12718409
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
Methyl 2,2-difluoro-2-phenylsulfanylacetate
CID 15152844
1-(Benzenesulfinyl)cyclobutane-1-carboxylic acid
CID 155822847
Methyl 2-fluoro-2-phenylsulfanylacetate
CID 13696402
Methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate
CID 14984519
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
Methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate
CID 23273029
Methyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 28825381

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate (CID 117035056) is methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate is COC(=O)C1(Sc2ccc(F)cc2)CCC1.
What is the InChIKey of methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate?
The InChIKey is UPWOFEITPBVCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2S/c1-15-11(14)12(7-2-8-12)16-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3.
What are the key properties of methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate?
methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 117035056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).