4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate

C8H14O4S2 — CID 25040

IUPAC4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
SMILESO=C(CS)OCCCCOC(=O)CS
InChIInChI=1S/C8H14O4S2/c9-7(5-13)11-3-1-2-4-12-8(10)6-14/h13-14H,1-6H2
InChIKeyIPNDIMIIGZSERC-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.71
Rot. Bonds7

About 4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate

4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate (PubChem CID 25040) has the molecular formula C8H14O4S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate.

Molecular Properties

Compound Name4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
PubChem CID25040
Molecular FormulaC8H14O4S2
Molecular Weight238.33 g/mol
Exact Mass238.03
IUPAC Name4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
SMILESO=C(CS)OCCCCOC(=O)CS
InChIInChI=1S/C8H14O4S2/c9-7(5-13)11-3-1-2-4-12-8(10)6-14/h13-14H,1-6H2
InChIKeyIPNDIMIIGZSERC-UHFFFAOYSA-N
XLogP0.71
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.71
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

triacontyl 2-sulfanylacetate
CID 54050148
CID 173452293
CID 173452293
6-methylheptyl 2-sulfanylacetate;neodymium
CID 174534335
5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
CID 21406831
3,3-bis(sulfanyl)propyl 2-sulfanylacetate
CID 57040790
6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate
CID 139697671
tetrakis(butyl 2-sulfanylacetate);sulfanylidene(2-sulfanylidenestibanylethyl)stibane
CID 173428309
octadeca-9,12,15-trienyl 2-sulfanylacetate
CID 54295287
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-sulfanylacetate
CID 125484596
bis(6-sulfanylhexyl) hexanedioate
CID 20732695
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-sulfanylacetate;stibane
CID 173439271
octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol
CID 87969151

Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate?
The IUPAC name of 4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate (CID 25040) is 4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate.
What is the SMILES notation for 4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate?
The canonical SMILES for 4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate is O=C(CS)OCCCCOC(=O)CS.
What is the InChIKey of 4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate?
The InChIKey is IPNDIMIIGZSERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S2/c9-7(5-13)11-3-1-2-4-12-8(10)6-14/h13-14H,1-6H2.
What are the key properties of 4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate?
4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate has a molecular weight of 238.33 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate is sourced from PubChem (CID 25040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).