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

C13H24O3S — CID 107776455

IUPACmethyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCC(C)(C)OC)CC1
InChIInChI=1S/C13H24O3S/c1-12(2,16-4)7-8-17-10-13(5-6-13)9-11(14)15-3/h5-10H2,1-4H3
InChIKeyFYZJHBXIMVCDBO-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.88
Rot. Bonds8

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

methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776455) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776455
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Namemethyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCC(C)(C)OC)CC1
InChIInChI=1S/C13H24O3S/c1-12(2,16-4)7-8-17-10-13(5-6-13)9-11(14)15-3/h5-10H2,1-4H3
InChIKeyFYZJHBXIMVCDBO-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 103032609
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
methyl 2-[1-(2-ethylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107775995
methyl 2-[1-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107775920
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate
CID 107776475
methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate
CID 107777659
methyl 2-[1-(2-methylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107776022
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-3-ylsulfanylmethyl)cyclopropyl]acetate
CID 107775972
methyl 2-[1-[(2-cyclopropyl-2-oxoethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777664

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate (CID 107776455) is methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCCC(C)(C)OC)CC1.
What is the InChIKey of methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is FYZJHBXIMVCDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-12(2,16-4)7-8-17-10-13(5-6-13)9-11(14)15-3/h5-10H2,1-4H3.
What are the key properties of methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 260.40 g/mol, XLogP of 2.88, 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-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).