methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate

C14H17FO3S — CID 107778467

IUPACmethyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(F)cc2CO)CC1
InChIInChI=1S/C14H17FO3S/c1-18-13(17)7-14(4-5-14)9-19-12-3-2-11(15)6-10(12)8-16/h2-3,6,16H,4-5,7-9H2,1H3
InChIKeyDFUCCMGXWCOQDV-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.75
Rot. Bonds6

About methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778467) has the molecular formula C14H17FO3S and a molecular weight of 284.35 g/mol. Its IUPAC name is methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778467
Molecular FormulaC14H17FO3S
Molecular Weight284.35 g/mol
Exact Mass284.09
IUPAC Namemethyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(F)cc2CO)CC1
InChIInChI=1S/C14H17FO3S/c1-18-13(17)7-14(4-5-14)9-19-12-3-2-11(15)6-10(12)8-16/h2-3,6,16H,4-5,7-9H2,1H3
InChIKeyDFUCCMGXWCOQDV-UHFFFAOYSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453
methyl 2-[1-[[4-(hydroxymethyl)-2-nitrophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778418
methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 114000490
methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107777673
methyl 2-[1-[[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778412
methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777110
methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 114066181
methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777510
methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777467
methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777524
methyl 2-[1-[[2-methyl-4-(methylaminomethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778340
methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778450

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (CID 107778467) is methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccc(F)cc2CO)CC1.
What is the InChIKey of methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is DFUCCMGXWCOQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3S/c1-18-13(17)7-14(4-5-14)9-19-12-3-2-11(15)6-10(12)8-16/h2-3,6,16H,4-5,7-9H2,1H3.
What are the key properties of methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 284.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).