methyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate

C12H22O4S2 — CID 107776826

IUPACmethyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate
SMILESCCSCCCS(=O)(=O)CC1(CC(=O)OC)CC1
InChIInChI=1S/C12H22O4S2/c1-3-17-7-4-8-18(14,15)10-12(5-6-12)9-11(13)16-2/h3-10H2,1-2H3
InChIKeyWJDHUCSYFSMHGK-UHFFFAOYSA-N
MW294.44 g/mol
LogP1.89
Rot. Bonds9

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

methyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate (PubChem CID 107776826) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is methyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate
PubChem CID107776826
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Namemethyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate
SMILESCCSCCCS(=O)(=O)CC1(CC(=O)OC)CC1
InChIInChI=1S/C12H22O4S2/c1-3-17-7-4-8-18(14,15)10-12(5-6-12)9-11(13)16-2/h3-10H2,1-2H3
InChIKeyWJDHUCSYFSMHGK-UHFFFAOYSA-N
XLogP1.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-(2-ethylsulfonylethylsulfonylmethyl)cyclopropyl]acetate
CID 107776601
methyl 2-[1-(propylsulfonylmethyl)cyclopropyl]acetate
CID 107776725
methyl 2-[1-[2-(methylamino)ethylsulfonylmethyl]cyclopropyl]acetate
CID 107778276
methyl 2-[1-(2-ethylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107775995
methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate
CID 107778650
methyl 2-[1-[2-(propan-2-ylamino)ethylsulfonylmethyl]cyclopropyl]acetate
CID 114000474
methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate
CID 107776669
methyl 2-[1-(2-methylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107776022
2-[1-(butylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443307
methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate
CID 107778273
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776733
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate (CID 107776826) is methyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate is CCSCCCS(=O)(=O)CC1(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate?
The InChIKey is WJDHUCSYFSMHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-3-17-7-4-8-18(14,15)10-12(5-6-12)9-11(13)16-2/h3-10H2,1-2H3.
What are the key properties of methyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate?
methyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate has a molecular weight of 294.44 g/mol, XLogP of 1.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107776826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).