methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate

C14H15FO3S — CID 114066181

IUPACmethyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cccc(F)c2C=O)CC1
InChIInChI=1S/C14H15FO3S/c1-18-13(17)7-14(5-6-14)9-19-12-4-2-3-11(15)10(12)8-16/h2-4,8H,5-7,9H2,1H3
InChIKeyUNFGHZUBSCVNTP-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.07
Rot. Bonds6

About methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 114066181) has the molecular formula C14H15FO3S and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID114066181
Molecular FormulaC14H15FO3S
Molecular Weight282.34 g/mol
Exact Mass282.07
IUPAC Namemethyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cccc(F)c2C=O)CC1
InChIInChI=1S/C14H15FO3S/c1-18-13(17)7-14(5-6-14)9-19-12-4-2-3-11(15)10(12)8-16/h2-4,8H,5-7,9H2,1H3
InChIKeyUNFGHZUBSCVNTP-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777110
methyl 2-[1-[(3-bromo-2-cyanophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777093
methyl 2-[1-[[2-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777532
methyl 2-[1-[[2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778461
methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778450
methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778409
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778467
methyl 2-[1-[[2-[(1R)-1-aminopropyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777519
methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777467
methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453
3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid
CID 107777149
methyl 2-[1-[[2-(1-aminoethyl)-4-fluoro-5-methylphenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate (CID 114066181) is methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cccc(F)c2C=O)CC1.
What is the InChIKey of methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is UNFGHZUBSCVNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3S/c1-18-13(17)7-14(5-6-14)9-19-12-4-2-3-11(15)10(12)8-16/h2-4,8H,5-7,9H2,1H3.
What are the key properties of methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 282.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114066181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).