[5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate

C10H14O4S3 — CID 134890824

IUPAC[5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate
SMILESCSC1SC(COC(C)=O)=C(COC(C)=O)S1
InChIInChI=1S/C10H14O4S3/c1-6(11)13-4-8-9(5-14-7(2)12)17-10(15-3)16-8/h10H,4-5H2,1-3H3
InChIKeyIKPLBKSYMOGOAY-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.45
Rot. Bonds5

About [5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate

[5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate (PubChem CID 134890824) has the molecular formula C10H14O4S3 and a molecular weight of 294.42 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate.

Molecular Properties

Compound Name[5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate
PubChem CID134890824
Molecular FormulaC10H14O4S3
Molecular Weight294.42 g/mol
Exact Mass294.01
IUPAC Name[5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate
SMILESCSC1SC(COC(C)=O)=C(COC(C)=O)S1
InChIInChI=1S/C10H14O4S3/c1-6(11)13-4-8-9(5-14-7(2)12)17-10(15-3)16-8/h10H,4-5H2,1-3H3
InChIKeyIKPLBKSYMOGOAY-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate?
The IUPAC name of [5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate (CID 134890824) is [5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate.
What is the SMILES notation for [5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate?
The canonical SMILES for [5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate is CSC1SC(COC(C)=O)=C(COC(C)=O)S1.
What is the InChIKey of [5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate?
The InChIKey is IKPLBKSYMOGOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S3/c1-6(11)13-4-8-9(5-14-7(2)12)17-10(15-3)16-8/h10H,4-5H2,1-3H3.
What are the key properties of [5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate?
[5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate has a molecular weight of 294.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate is sourced from PubChem (CID 134890824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).