ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate

C10H16O3S — CID 57324098

IUPACethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate
SMILESCCOC(=O)CC1(CSC(C)=O)CC1
InChIInChI=1S/C10H16O3S/c1-3-13-9(12)6-10(4-5-10)7-14-8(2)11/h3-7H2,1-2H3
InChIKeyYXHBGLYWBNQQKK-UHFFFAOYSA-N
MW216.30 g/mol
LogP2.00
Rot. Bonds5

About ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate

ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 57324098) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate
PubChem CID57324098
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Nameethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate
SMILESCCOC(=O)CC1(CSC(C)=O)CC1
InChIInChI=1S/C10H16O3S/c1-3-13-9(12)6-10(4-5-10)7-14-8(2)11/h3-7H2,1-2H3
InChIKeyYXHBGLYWBNQQKK-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate (CID 57324098) is ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate is CCOC(=O)CC1(CSC(C)=O)CC1.
What is the InChIKey of ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is YXHBGLYWBNQQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-3-13-9(12)6-10(4-5-10)7-14-8(2)11/h3-7H2,1-2H3.
What are the key properties of ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate?
ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 216.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 57324098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).