methyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate

C12H20O2S — CID 107775922

IUPACmethyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate
SMILESC=C(CC)CSCC1(CC(=O)OC)CC1
InChIInChI=1S/C12H20O2S/c1-4-10(2)8-15-9-12(5-6-12)7-11(13)14-3/h2,4-9H2,1,3H3
InChIKeyXQONXVKEZMRARD-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.03
Rot. Bonds7

About methyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate

methyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 107775922) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is methyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate
PubChem CID107775922
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Namemethyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate
SMILESC=C(CC)CSCC1(CC(=O)OC)CC1
InChIInChI=1S/C12H20O2S/c1-4-10(2)8-15-9-12(5-6-12)7-11(13)14-3/h2,4-9H2,1,3H3
InChIKeyXQONXVKEZMRARD-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate (CID 107775922) is methyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate is C=C(CC)CSCC1(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is XQONXVKEZMRARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-4-10(2)8-15-9-12(5-6-12)7-11(13)14-3/h2,4-9H2,1,3H3.
What are the key properties of methyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate?
methyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 228.36 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-methylidenebutylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107775922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).