methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate

C12H13F2NO2S — CID 114000327

IUPACmethyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ncc(F)cc2F)CC1
InChIInChI=1S/C12H13F2NO2S/c1-17-10(16)5-12(2-3-12)7-18-11-9(14)4-8(13)6-15-11/h4,6H,2-3,5,7H2,1H3
InChIKeyXRHFPDCXNFHKIM-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.80
Rot. Bonds5

About methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000327) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID114000327
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Namemethyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ncc(F)cc2F)CC1
InChIInChI=1S/C12H13F2NO2S/c1-17-10(16)5-12(2-3-12)7-18-11-9(14)4-8(13)6-15-11/h4,6H,2-3,5,7H2,1H3
InChIKeyXRHFPDCXNFHKIM-UHFFFAOYSA-N
XLogP2.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (CID 114000327) is methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ncc(F)cc2F)CC1.
What is the InChIKey of methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is XRHFPDCXNFHKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c1-17-10(16)5-12(2-3-12)7-18-11-9(14)4-8(13)6-15-11/h4,6H,2-3,5,7H2,1H3.
What are the key properties of methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 273.30 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).