1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate

C16H30O4S2 — CID 91383301

IUPAC1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate
SMILESCCCCCCCC(OC(=O)C(S)CC)OC(=O)C(S)CC
InChIInChI=1S/C16H30O4S2/c1-4-7-8-9-10-11-14(19-15(17)12(21)5-2)20-16(18)13(22)6-3/h12-14,21-22H,4-11H2,1-3H3
InChIKeyRKOKVYIOXPAEKW-UHFFFAOYSA-N
MW350.55 g/mol
LogP4.18
Rot. Bonds12

About 1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate

1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate (PubChem CID 91383301) has the molecular formula C16H30O4S2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate.

Molecular Properties

Compound Name1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate
PubChem CID91383301
Molecular FormulaC16H30O4S2
Molecular Weight350.55 g/mol
Exact Mass350.16
IUPAC Name1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate
SMILESCCCCCCCC(OC(=O)C(S)CC)OC(=O)C(S)CC
InChIInChI=1S/C16H30O4S2/c1-4-7-8-9-10-11-14(19-15(17)12(21)5-2)20-16(18)13(22)6-3/h12-14,21-22H,4-11H2,1-3H3
InChIKeyRKOKVYIOXPAEKW-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxyhexyl 2-sulfanylheptanoate
CID 18962164
hexyl 2-sulfanylbutanoate;silver
CID 87502481
1-acetyloxytetradecyl acetate
CID 88785738
1-propanoyloxyoctadecyl propanoate
CID 154386000
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
methyl 2-sulfanylundecanoate
CID 90343263
octyl 2-sulfanyldecanoate;stannane
CID 173438957

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate?
The IUPAC name of 1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate (CID 91383301) is 1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate.
What is the SMILES notation for 1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate?
The canonical SMILES for 1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate is CCCCCCCC(OC(=O)C(S)CC)OC(=O)C(S)CC.
What is the InChIKey of 1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate?
The InChIKey is RKOKVYIOXPAEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S2/c1-4-7-8-9-10-11-14(19-15(17)12(21)5-2)20-16(18)13(22)6-3/h12-14,21-22H,4-11H2,1-3H3.
What are the key properties of 1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate?
1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate has a molecular weight of 350.55 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate is sourced from PubChem (CID 91383301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).