[1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate

C6H12O5S3 — CID 141193584

IUPAC[1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate
SMILESCC(=O)OC(C)(C(O)(O)O)C(S)(S)S
InChIInChI=1S/C6H12O5S3/c1-3(7)11-4(2,5(8,9)10)6(12,13)14/h8-10,12-14H,1-2H3
InChIKeyHSRCIYKQSCOORW-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.62
Rot. Bonds3

About [1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate

[1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate (PubChem CID 141193584) has the molecular formula C6H12O5S3 and a molecular weight of 260.36 g/mol. Its IUPAC name is [1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate.

Molecular Properties

Compound Name[1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate
PubChem CID141193584
Molecular FormulaC6H12O5S3
Molecular Weight260.36 g/mol
Exact Mass259.98
IUPAC Name[1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate
SMILESCC(=O)OC(C)(C(O)(O)O)C(S)(S)S
InChIInChI=1S/C6H12O5S3/c1-3(7)11-4(2,5(8,9)10)6(12,13)14/h8-10,12-14H,1-2H3
InChIKeyHSRCIYKQSCOORW-UHFFFAOYSA-N
XLogP-0.62
TPSA86.99 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate?
The IUPAC name of [1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate (CID 141193584) is [1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate.
What is the SMILES notation for [1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate?
The canonical SMILES for [1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate is CC(=O)OC(C)(C(O)(O)O)C(S)(S)S.
What is the InChIKey of [1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate?
The InChIKey is HSRCIYKQSCOORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S3/c1-3(7)11-4(2,5(8,9)10)6(12,13)14/h8-10,12-14H,1-2H3.
What are the key properties of [1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate?
[1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate has a molecular weight of 260.36 g/mol, XLogP of -0.62, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate is sourced from PubChem (CID 141193584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).