methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate

C13H22O3S — CID 107777726

IUPACmethyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCCC(C)C(=O)CSCC1(CC(=O)OC)CC1
InChIInChI=1S/C13H22O3S/c1-4-10(2)11(14)8-17-9-13(5-6-13)7-12(15)16-3/h10H,4-9H2,1-3H3
InChIKeyJFTVQIZXMIUSTA-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.68
Rot. Bonds8

About methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777726) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777726
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Namemethyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCCC(C)C(=O)CSCC1(CC(=O)OC)CC1
InChIInChI=1S/C13H22O3S/c1-4-10(2)11(14)8-17-9-13(5-6-13)7-12(15)16-3/h10H,4-9H2,1-3H3
InChIKeyJFTVQIZXMIUSTA-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate
CID 114000508
methyl 2-[1-(pentan-3-ylsulfanylmethyl)cyclopropyl]acetate
CID 107775972
methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107775883
methyl 2-[1-[(2-cyclopropyl-2-oxoethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777664
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776452
methyl 2-[1-(2-oxoethylsulfanylmethyl)cyclopropyl]acetate
CID 107777676
methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107890184
methyl 2-[1-(2-ethylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107775995
methyl 2-[1-[(3-amino-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778117
methyl 2-[1-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107775920

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate (CID 107777726) is methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate is CCC(C)C(=O)CSCC1(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is JFTVQIZXMIUSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-4-10(2)11(14)8-17-9-13(5-6-13)7-12(15)16-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 258.38 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).