methyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate

C12H14BrNO2S — CID 107776922

IUPACmethyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccncc2Br)CC1
InChIInChI=1S/C12H14BrNO2S/c1-16-11(15)6-12(3-4-12)8-17-10-2-5-14-7-9(10)13/h2,5,7H,3-4,6,8H2,1H3
InChIKeyIIFRTYYXYNPMFA-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.28
Rot. Bonds5

About methyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776922) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is methyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776922
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Namemethyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccncc2Br)CC1
InChIInChI=1S/C12H14BrNO2S/c1-16-11(15)6-12(3-4-12)8-17-10-2-5-14-7-9(10)13/h2,5,7H,3-4,6,8H2,1H3
InChIKeyIIFRTYYXYNPMFA-UHFFFAOYSA-N
XLogP3.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.28
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-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (CID 107776922) is methyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccncc2Br)CC1.
What is the InChIKey of methyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is IIFRTYYXYNPMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-16-11(15)6-12(3-4-12)8-17-10-2-5-14-7-9(10)13/h2,5,7H,3-4,6,8H2,1H3.
What are the key properties of methyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 316.22 g/mol, XLogP of 3.28, 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-bromo-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).