methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate

C14H17FO2S — CID 107776003

IUPACmethyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cccc(F)c2)CC1
InChIInChI=1S/C14H17FO2S/c1-17-13(16)8-14(5-6-14)10-18-9-11-3-2-4-12(15)7-11/h2-4,7H,5-6,8-10H2,1H3
InChIKeyOTMYCAOYCFCKQF-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.40
Rot. Bonds6

About methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776003) has the molecular formula C14H17FO2S and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107776003
Molecular FormulaC14H17FO2S
Molecular Weight268.35 g/mol
Exact Mass268.09
IUPAC Namemethyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cccc(F)c2)CC1
InChIInChI=1S/C14H17FO2S/c1-17-13(16)8-14(5-6-14)10-18-9-11-3-2-4-12(15)7-11/h2-4,7H,5-6,8-10H2,1H3
InChIKeyOTMYCAOYCFCKQF-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-(benzylthio)propionate
CID 220052
Methyl 3-(benzylthio)-2-methylpropionate
CID 220029
cis-methyl (1S,3S)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 76313096
cis-methyl (1S,3S)-3-[(Z)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 76320330
Butanoic acid, 3-methyl-3-[(phenylmethyl)thio]-, ethyl ester
CID 11218969
methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
CID 11694961
methyl (3S)-5-benzylsulfanyl-3-methyl-5-oxopentanoate
CID 16123501
methyl (3R)-5-benzylsulfanyl-3-methyl-5-oxopentanoate
CID 71813057
methyl (2S,4R)-5-benzylsulfanyl-2,4-dimethyl-5-oxopentanoate
CID 135054061
trans-methyl (1R,3R)-2,2-dimethyl-3-phenylsulfanyl-1-prop-2-enylcyclopropane-1-carboxylate
CID 397605
2-[(4-Fluorophenyl)methylsulfanyl]pentanoic acid
CID 17843649
Ethyl 2-(4-fluorobenzylthio)acetate
CID 20542843

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate (CID 107776003) is methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2cccc(F)c2)CC1.
What is the InChIKey of methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is OTMYCAOYCFCKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2S/c1-17-13(16)8-14(5-6-14)10-18-9-11-3-2-4-12(15)7-11/h2-4,7H,5-6,8-10H2,1H3.
What are the key properties of methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 268.35 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).