methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate

C13H24O3S — CID 107776452

IUPACmethyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(C)(O)C(C)C)CC1
InChIInChI=1S/C13H24O3S/c1-10(2)12(3,15)8-17-9-13(5-6-13)7-11(14)16-4/h10,15H,5-9H2,1-4H3
InChIKeyLZTKHVFJRUYNOJ-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.47
Rot. Bonds7

About methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776452) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776452
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Namemethyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(C)(O)C(C)C)CC1
InChIInChI=1S/C13H24O3S/c1-10(2)12(3,15)8-17-9-13(5-6-13)7-11(14)16-4/h10,15H,5-9H2,1-4H3
InChIKeyLZTKHVFJRUYNOJ-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107775920
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776455
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778488
methyl 2-[1-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107775991
methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777726
methyl 2-[1-(pentan-3-ylsulfanylmethyl)cyclopropyl]acetate
CID 107775972
methyl 2-[1-(2-oxoethylsulfanylmethyl)cyclopropyl]acetate
CID 107777676
methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107890184
3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid
CID 107775863
methyl 2-[1-[(3-amino-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778117

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate (CID 107776452) is methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCC(C)(O)C(C)C)CC1.
What is the InChIKey of methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is LZTKHVFJRUYNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-10(2)12(3,15)8-17-9-13(5-6-13)7-11(14)16-4/h10,15H,5-9H2,1-4H3.
What are the key properties of methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 260.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).