methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate

C7H12O3S — CID 12015167

IUPACmethyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate
SMILESCOC(=O)CSCC1OC1C
InChIInChI=1S/C7H12O3S/c1-5-6(10-5)3-11-4-7(8)9-2/h5-6H,3-4H2,1-2H3
InChIKeyWRJFXMWGRBDZTL-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.68
Rot. Bonds4

About methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate

methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate (PubChem CID 12015167) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate
PubChem CID12015167
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Namemethyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate
SMILESCOC(=O)CSCC1OC1C
InChIInChI=1S/C7H12O3S/c1-5-6(10-5)3-11-4-7(8)9-2/h5-6H,3-4H2,1-2H3
InChIKeyWRJFXMWGRBDZTL-UHFFFAOYSA-N
XLogP0.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate?
The IUPAC name of methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate (CID 12015167) is methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate is COC(=O)CSCC1OC1C.
What is the InChIKey of methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate?
The InChIKey is WRJFXMWGRBDZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-5-6(10-5)3-11-4-7(8)9-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate?
methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate has a molecular weight of 176.24 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate is sourced from PubChem (CID 12015167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).