(5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid

C10H16O5S2 — CID 159602685

IUPAC(5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid
SMILESCCOC(=O)C(C)CC(SC(=O)S)C(=O)OC
InChIInChI=1S/C10H16O5S2/c1-4-15-8(11)6(2)5-7(9(12)14-3)17-10(13)16/h6-7H,4-5H2,1-3H3,(H,13,16)
InChIKeyIHSZXGQHWYQZKQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.90
Rot. Bonds6

About (5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid

(5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid (PubChem CID 159602685) has the molecular formula C10H16O5S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid.

Molecular Properties

Compound Name(5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid
PubChem CID159602685
Molecular FormulaC10H16O5S2
Molecular Weight280.37 g/mol
Exact Mass280.04
IUPAC Name(5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid
SMILESCCOC(=O)C(C)CC(SC(=O)S)C(=O)OC
InChIInChI=1S/C10H16O5S2/c1-4-15-8(11)6(2)5-7(9(12)14-3)17-10(13)16/h6-7H,4-5H2,1-3H3,(H,13,16)
InChIKeyIHSZXGQHWYQZKQ-UHFFFAOYSA-N
XLogP1.90
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid?
The IUPAC name of (5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid (CID 159602685) is (5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid.
What is the SMILES notation for (5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid?
The canonical SMILES for (5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid is CCOC(=O)C(C)CC(SC(=O)S)C(=O)OC.
What is the InChIKey of (5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid?
The InChIKey is IHSZXGQHWYQZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S2/c1-4-15-8(11)6(2)5-7(9(12)14-3)17-10(13)16/h6-7H,4-5H2,1-3H3,(H,13,16).
What are the key properties of (5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid?
(5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid has a molecular weight of 280.37 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid is sourced from PubChem (CID 159602685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).