2-sulfanylethyl 8-sulfanyloctanoate

C10H20O2S2 — CID 54035312

IUPAC2-sulfanylethyl 8-sulfanyloctanoate
SMILESO=C(CCCCCCCS)OCCS
InChIInChI=1S/C10H20O2S2/c11-10(12-7-9-14)6-4-2-1-3-5-8-13/h13-14H,1-9H2
InChIKeyLINCMTQPIPYVGX-UHFFFAOYSA-N
MW236.40 g/mol
LogP2.73
Rot. Bonds9

About 2-sulfanylethyl 8-sulfanyloctanoate

2-sulfanylethyl 8-sulfanyloctanoate (PubChem CID 54035312) has the molecular formula C10H20O2S2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 2-sulfanylethyl 8-sulfanyloctanoate.

Molecular Properties

Compound Name2-sulfanylethyl 8-sulfanyloctanoate
PubChem CID54035312
Molecular FormulaC10H20O2S2
Molecular Weight236.40 g/mol
Exact Mass236.09
IUPAC Name2-sulfanylethyl 8-sulfanyloctanoate
SMILESO=C(CCCCCCCS)OCCS
InChIInChI=1S/C10H20O2S2/c11-10(12-7-9-14)6-4-2-1-3-5-8-13/h13-14H,1-9H2
InChIKeyLINCMTQPIPYVGX-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

bis(6-sulfanylhexyl) hexanedioate
CID 20732695
bis(3-sulfanylpropyl) hexanedioate
CID 57182760
5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
CID 21406831
methyl-λ2-stannane;tris(2-sulfanylethyl nonanoate)
CID 173443930
hexadecyl 11-sulfanylundecanoate
CID 155738867
CID 173449711
CID 173449711
8-sulfanyloctyl octanoate
CID 18962131
dodecyl 12-sulfanyldodecanoate
CID 91112425
8-sulfanyloctyl heptanoate
CID 19068332
6-ethoxyhexyl 7-sulfanylheptanoate
CID 54496855
10-propoxydecyl 5-sulfanylpentanoate
CID 54025623
2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate
CID 87477903

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 8-sulfanyloctanoate?
The IUPAC name of 2-sulfanylethyl 8-sulfanyloctanoate (CID 54035312) is 2-sulfanylethyl 8-sulfanyloctanoate.
What is the SMILES notation for 2-sulfanylethyl 8-sulfanyloctanoate?
The canonical SMILES for 2-sulfanylethyl 8-sulfanyloctanoate is O=C(CCCCCCCS)OCCS.
What is the InChIKey of 2-sulfanylethyl 8-sulfanyloctanoate?
The InChIKey is LINCMTQPIPYVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S2/c11-10(12-7-9-14)6-4-2-1-3-5-8-13/h13-14H,1-9H2.
What are the key properties of 2-sulfanylethyl 8-sulfanyloctanoate?
2-sulfanylethyl 8-sulfanyloctanoate has a molecular weight of 236.40 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 8-sulfanyloctanoate is sourced from PubChem (CID 54035312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).