[1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate

C12H20O9S3 — CID 141277067

IUPAC[1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate
SMILESCCC(CO)(C(O)OC(=O)CS)C(O)(OC(=O)CS)OC(=O)CS
InChIInChI=1S/C12H20O9S3/c1-2-11(6-13,10(17)19-7(14)3-22)12(18,20-8(15)4-23)21-9(16)5-24/h10,13,17-18,22-24H,2-6H2,1H3
InChIKeyZQRZUKMWQNNZQR-UHFFFAOYSA-N
MW404.48 g/mol
LogP-1.24
Rot. Bonds10

About [1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate

[1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate (PubChem CID 141277067) has the molecular formula C12H20O9S3 and a molecular weight of 404.48 g/mol. Its IUPAC name is [1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate
PubChem CID141277067
Molecular FormulaC12H20O9S3
Molecular Weight404.48 g/mol
Exact Mass404.03
IUPAC Name[1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate
SMILESCCC(CO)(C(O)OC(=O)CS)C(O)(OC(=O)CS)OC(=O)CS
InChIInChI=1S/C12H20O9S3/c1-2-11(6-13,10(17)19-7(14)3-22)12(18,20-8(15)4-23)21-9(16)5-24/h10,13,17-18,22-24H,2-6H2,1H3
InChIKeyZQRZUKMWQNNZQR-UHFFFAOYSA-N
XLogP-1.24
TPSA139.59 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500404.48
LogP ≤ 5-1.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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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Related Compounds

[1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate
CID 141401982
[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate
CID 59440727
[1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate
CID 174060729
2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate
CID 58944345
gold;octan-3-yl 2-sulfanylacetate
CID 87502462
2,2-bis(hydroxymethyl)butanethioic S-acid
CID 139830400
[3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate
CID 58944116
[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
CID 159388284
1,1-dihydroxypropyl propanoate
CID 140990994
(1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate
CID 140546251
(E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid
CID 168744875
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate)
CID 173195028

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate?
The IUPAC name of [1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate (CID 141277067) is [1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate.
What is the SMILES notation for [1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate?
The canonical SMILES for [1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate is CCC(CO)(C(O)OC(=O)CS)C(O)(OC(=O)CS)OC(=O)CS.
What is the InChIKey of [1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate?
The InChIKey is ZQRZUKMWQNNZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O9S3/c1-2-11(6-13,10(17)19-7(14)3-22)12(18,20-8(15)4-23)21-9(16)5-24/h10,13,17-18,22-24H,2-6H2,1H3.
What are the key properties of [1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate?
[1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate has a molecular weight of 404.48 g/mol, XLogP of -1.24, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate is sourced from PubChem (CID 141277067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).