methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate

C12H22O2S — CID 107890184

IUPACmethyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate
SMILESCCCC(C)SCC1(CC(=O)OC)CC1
InChIInChI=1S/C12H22O2S/c1-4-5-10(2)15-9-12(6-7-12)8-11(13)14-3/h10H,4-9H2,1-3H3
InChIKeyZXOMPFOMYFMJJN-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.25
Rot. Bonds7

About methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate

methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 107890184) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate
PubChem CID107890184
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Namemethyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate
SMILESCCCC(C)SCC1(CC(=O)OC)CC1
InChIInChI=1S/C12H22O2S/c1-4-5-10(2)15-9-12(6-7-12)8-11(13)14-3/h10H,4-9H2,1-3H3
InChIKeyZXOMPFOMYFMJJN-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(pentan-3-ylsulfanylmethyl)cyclopropyl]acetate
CID 107775972
methyl 2-[1-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107775991
ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate
CID 107775825
methyl 2-[1-[[1-(diethylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107776024
3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid
CID 107775863
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 114000219
methyl 2-(1-propylcyclopropyl)acetate
CID 123587364
methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776452
methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777726
methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107777673
methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate (CID 107890184) is methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate is CCCC(C)SCC1(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is ZXOMPFOMYFMJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-4-5-10(2)15-9-12(6-7-12)8-11(13)14-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate?
methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 230.37 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107890184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).