methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate

C12H22O4S2 — CID 107775957

IUPACmethyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C12H22O4S2/c1-10(2)18(14,15)7-6-17-9-12(4-5-12)8-11(13)16-3/h10H,4-9H2,1-3H3
InChIKeyWALAFULEKXNCHP-UHFFFAOYSA-N
MW294.44 g/mol
LogP1.89
Rot. Bonds8

About methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate

methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 107775957) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
PubChem CID107775957
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Namemethyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C12H22O4S2/c1-10(2)18(14,15)7-6-17-9-12(4-5-12)8-11(13)16-3/h10H,4-9H2,1-3H3
InChIKeyWALAFULEKXNCHP-UHFFFAOYSA-N
XLogP1.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate (CID 107775957) is methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CSCCS(=O)(=O)C(C)C)CC1.
What is the InChIKey of methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is WALAFULEKXNCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-10(2)18(14,15)7-6-17-9-12(4-5-12)8-11(13)16-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate?
methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 294.44 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107775957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).