6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate

C12H22O4S2 — CID 139697671

IUPAC6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate
SMILESCCC(CCCCCOC(=O)CS)OC(=O)CS
InChIInChI=1S/C12H22O4S2/c1-2-10(16-12(14)9-18)6-4-3-5-7-15-11(13)8-17/h10,17-18H,2-9H2,1H3
InChIKeyVIENBUBDSVWECR-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.27
Rot. Bonds10

About 6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate

6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate (PubChem CID 139697671) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate.

Molecular Properties

Compound Name6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate
PubChem CID139697671
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Name6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate
SMILESCCC(CCCCCOC(=O)CS)OC(=O)CS
InChIInChI=1S/C12H22O4S2/c1-2-10(16-12(14)9-18)6-4-3-5-7-15-11(13)8-17/h10,17-18H,2-9H2,1H3
InChIKeyVIENBUBDSVWECR-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

gold;octan-3-yl 2-sulfanylacetate
CID 87502462
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
CID 173452293
CID 173452293
6-methylheptyl 2-sulfanylacetate;neodymium
CID 174534335
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
triacontyl 2-sulfanylacetate
CID 54050148
6-carbamoyloxyoctyl carbamate
CID 54036926
12-carboxyoxydodecan-3-yl hydrogen carbonate
CID 87854832
4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
CID 25040
1-O-decyl 3-O-hexan-3-yl propanedioate
CID 91703486
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500

Frequently Asked Questions

What is the IUPAC name of 6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate?
The IUPAC name of 6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate (CID 139697671) is 6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate.
What is the SMILES notation for 6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate?
The canonical SMILES for 6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate is CCC(CCCCCOC(=O)CS)OC(=O)CS.
What is the InChIKey of 6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate?
The InChIKey is VIENBUBDSVWECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-2-10(16-12(14)9-18)6-4-3-5-7-15-11(13)8-17/h10,17-18H,2-9H2,1H3.
What are the key properties of 6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate?
6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate has a molecular weight of 294.44 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate is sourced from PubChem (CID 139697671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).