3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid

C11H20O4S2 — CID 22162003

IUPAC3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid
SMILESCCCC(C)(CO)COC(=S)C(O)CC(=O)S
InChIInChI=1S/C11H20O4S2/c1-3-4-11(2,6-12)7-15-10(17)8(13)5-9(14)16/h8,12-13H,3-7H2,1-2H3,(H,14,16)
InChIKeyGYHGEJANZANCCX-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.34
Rot. Bonds8

About 3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid

3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid (PubChem CID 22162003) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid.

Molecular Properties

Compound Name3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid
PubChem CID22162003
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid
SMILESCCCC(C)(CO)COC(=S)C(O)CC(=O)S
InChIInChI=1S/C11H20O4S2/c1-3-4-11(2,6-12)7-15-10(17)8(13)5-9(14)16/h8,12-13H,3-7H2,1-2H3,(H,14,16)
InChIKeyGYHGEJANZANCCX-UHFFFAOYSA-N
XLogP1.34
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'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 3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid?
The IUPAC name of 3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid (CID 22162003) is 3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid.
What is the SMILES notation for 3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid?
The canonical SMILES for 3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid is CCCC(C)(CO)COC(=S)C(O)CC(=O)S.
What is the InChIKey of 3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid?
The InChIKey is GYHGEJANZANCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-3-4-11(2,6-12)7-15-10(17)8(13)5-9(14)16/h8,12-13H,3-7H2,1-2H3,(H,14,16).
What are the key properties of 3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid?
3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid has a molecular weight of 280.41 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid is sourced from PubChem (CID 22162003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).