methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate

C16H19FO3S — CID 107777467

IUPACmethyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(C)c(F)cc2C(C)=O)CC1
InChIInChI=1S/C16H19FO3S/c1-10-6-14(12(11(2)18)7-13(10)17)21-9-16(4-5-16)8-15(19)20-3/h6-7H,4-5,8-9H2,1-3H3
InChIKeySZJRIGHEIBLNSM-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.77
Rot. Bonds6

About methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777467) has the molecular formula C16H19FO3S and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777467
Molecular FormulaC16H19FO3S
Molecular Weight310.39 g/mol
Exact Mass310.10
IUPAC Namemethyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(C)c(F)cc2C(C)=O)CC1
InChIInChI=1S/C16H19FO3S/c1-10-6-14(12(11(2)18)7-13(10)17)21-9-16(4-5-16)8-15(19)20-3/h6-7H,4-5,8-9H2,1-3H3
InChIKeySZJRIGHEIBLNSM-UHFFFAOYSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[[2-(1-aminoethyl)-4-fluoro-5-methylphenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777478
3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid
CID 107777149
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778467
methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777463
methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453
methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 114066181
methyl 2-[1-[[2-methyl-4-(methylaminomethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778340
methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 114000327
methyl 2-[1-[(4-bromo-5-fluoro-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776916
methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777110
2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide
CID 114233846
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777523

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate (CID 107777467) is methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cc(C)c(F)cc2C(C)=O)CC1.
What is the InChIKey of methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is SZJRIGHEIBLNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3S/c1-10-6-14(12(11(2)18)7-13(10)17)21-9-16(4-5-16)8-15(19)20-3/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 310.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).