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

C14H26O3S — CID 107777793

IUPACmethyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate
SMILESCCCCCCCS(=O)CC1(CC(=O)OC)CC1
InChIInChI=1S/C14H26O3S/c1-3-4-5-6-7-10-18(16)12-14(8-9-14)11-13(15)17-2/h3-12H2,1-2H3
InChIKeySDVYWVHGSRLQQO-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.05
Rot. Bonds10

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

methyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate (PubChem CID 107777793) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is methyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate
PubChem CID107777793
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Namemethyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate
SMILESCCCCCCCS(=O)CC1(CC(=O)OC)CC1
InChIInChI=1S/C14H26O3S/c1-3-4-5-6-7-10-18(16)12-14(8-9-14)11-13(15)17-2/h3-12H2,1-2H3
InChIKeySDVYWVHGSRLQQO-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(pentylsulfinylmethyl)cyclopropyl]acetic acid
CID 65442352
methyl 2-[1-[2-(diethylamino)ethylsulfinylmethyl]cyclopropyl]acetate
CID 107777806
methyl 2-[1-(2-methylsulfonylethylsulfinylmethyl)cyclopropyl]acetate
CID 107777735
methyl 2-[1-(2-methylpropylsulfinylmethyl)cyclopropyl]acetate
CID 107777928
methyl 2-[1-[2-(4-methoxyphenyl)ethylsulfinylmethyl]cyclopropyl]acetate
CID 107777867
methyl 2-[1-(propan-2-ylsulfinylmethyl)cyclopropyl]acetate
CID 107777841
methyl 2-(1-propylcyclopropyl)acetate
CID 123587364
methyl 2-[1-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetate
CID 107777860
methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777825
methyl 3-butylsulfinylpropanoate
CID 61301796
methyl 2-[1-(1,3-thiazol-5-ylmethylsulfinylmethyl)cyclopropyl]acetate
CID 107777752
methyl 2-[1-[(2-ethylcyclohexyl)sulfinylmethyl]cyclopropyl]acetate
CID 107777842

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate (CID 107777793) is methyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate is CCCCCCCS(=O)CC1(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate?
The InChIKey is SDVYWVHGSRLQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-3-4-5-6-7-10-18(16)12-14(8-9-14)11-13(15)17-2/h3-12H2,1-2H3.
What are the key properties of methyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate?
methyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate has a molecular weight of 274.43 g/mol, XLogP of 3.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107777793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).