[1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate

C7H12O4S3 — CID 141401982

IUPAC[1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate
SMILESCC(OC(=O)CS)C(S)OC(=O)CS
InChIInChI=1S/C7H12O4S3/c1-4(10-5(8)2-12)7(14)11-6(9)3-13/h4,7,12-14H,2-3H2,1H3
InChIKeyDDRJCLUULREXQH-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.58
Rot. Bonds5

About [1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate

[1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate (PubChem CID 141401982) has the molecular formula C7H12O4S3 and a molecular weight of 256.37 g/mol. Its IUPAC name is [1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate.

Molecular Properties

Compound Name[1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate
PubChem CID141401982
Molecular FormulaC7H12O4S3
Molecular Weight256.37 g/mol
Exact Mass255.99
IUPAC Name[1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate
SMILESCC(OC(=O)CS)C(S)OC(=O)CS
InChIInChI=1S/C7H12O4S3/c1-4(10-5(8)2-12)7(14)11-6(9)3-13/h4,7,12-14H,2-3H2,1H3
InChIKeyDDRJCLUULREXQH-UHFFFAOYSA-N
XLogP0.58
TPSA52.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-propanoyloxybutan-2-yl propanoate
CID 14494224
2-sulfanylacetic acid;1-sulfanylethanol
CID 87683546
sulfanyl 2-sulfanylacetate
CID 54111744
gold;octan-3-yl 2-sulfanylacetate
CID 87502462
3,3-bis(sulfanyl)propyl 2-sulfanylacetate
CID 57040790
[1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate
CID 141277067
CID 88795318
CID 88795318
dimethylstannyl 2-sulfanylacetate
CID 173326806
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
iodo 2-sulfanylacetate
CID 88672332
methane;3-methylbutan-2-yl 2-methoxyacetate
CID 162010174
propan-2-yl 4-sulfanylbutanoate
CID 57187047

Frequently Asked Questions

What is the IUPAC name of [1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate?
The IUPAC name of [1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate (CID 141401982) is [1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate.
What is the SMILES notation for [1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate?
The canonical SMILES for [1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate is CC(OC(=O)CS)C(S)OC(=O)CS.
What is the InChIKey of [1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate?
The InChIKey is DDRJCLUULREXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S3/c1-4(10-5(8)2-12)7(14)11-6(9)3-13/h4,7,12-14H,2-3H2,1H3.
What are the key properties of [1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate?
[1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate has a molecular weight of 256.37 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-sulfanyl-1-(2-sulfanylacetyl)oxypropan-2-yl] 2-sulfanylacetate is sourced from PubChem (CID 141401982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).