ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate

C14H22O3S3 — CID 19849041

IUPACethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate
SMILESCCOC(=O)CC1CCC2(C1)SCC(CSC(C)=O)S2
InChIInChI=1S/C14H22O3S3/c1-3-17-13(16)6-11-4-5-14(7-11)19-9-12(20-14)8-18-10(2)15/h11-12H,3-9H2,1-2H3
InChIKeyMQXBBWRWNWBOPR-UHFFFAOYSA-N
MW334.53 g/mol
LogP3.56
Rot. Bonds5

About ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate

ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate (PubChem CID 19849041) has the molecular formula C14H22O3S3 and a molecular weight of 334.53 g/mol. Its IUPAC name is ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate
PubChem CID19849041
Molecular FormulaC14H22O3S3
Molecular Weight334.53 g/mol
Exact Mass334.07
IUPAC Nameethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate
SMILESCCOC(=O)CC1CCC2(C1)SCC(CSC(C)=O)S2
InChIInChI=1S/C14H22O3S3/c1-3-17-13(16)6-11-4-5-14(7-11)19-9-12(20-14)8-18-10(2)15/h11-12H,3-9H2,1-2H3
InChIKeyMQXBBWRWNWBOPR-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
The IUPAC name of ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate (CID 19849041) is ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
The canonical SMILES for ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate is CCOC(=O)CC1CCC2(C1)SCC(CSC(C)=O)S2.
What is the InChIKey of ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
The InChIKey is MQXBBWRWNWBOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S3/c1-3-17-13(16)6-11-4-5-14(7-11)19-9-12(20-14)8-18-10(2)15/h11-12H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate has a molecular weight of 334.53 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate is sourced from PubChem (CID 19849041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).