2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate

C12H24O2S2 — CID 56994489

IUPAC2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate
SMILESCCCCC(CC)CC(S)C(=O)OCCS
InChIInChI=1S/C12H24O2S2/c1-3-5-6-10(4-2)9-11(16)12(13)14-7-8-15/h10-11,15-16H,3-9H2,1-2H3
InChIKeyOZLPWKRCPSOZMA-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.36
Rot. Bonds9

About 2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate

2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate (PubChem CID 56994489) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate.

Molecular Properties

Compound Name2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate
PubChem CID56994489
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC Name2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate
SMILESCCCCC(CC)CC(S)C(=O)OCCS
InChIInChI=1S/C12H24O2S2/c1-3-5-6-10(4-2)9-11(16)12(13)14-7-8-15/h10-11,15-16H,3-9H2,1-2H3
InChIKeyOZLPWKRCPSOZMA-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylhexyl 3-mercaptopropionate
CID 92640
Oryctalure
CID 92058
2-Mercaptoethyl octanoate
CID 93814
2-Mercaptoethyl decanoate
CID 105875
Octanoic acid, 6,8-dimercapto-, methyl ester
CID 170871
Dodecanoic acid, 2-mercaptoethyl ester
CID 105831
Butyl 4-methyloctanoate
CID 91692809
Ethyl 3-propylheptanoate
CID 14867889
Nonanoic acid, 2-mercaptoethyl ester
CID 83501
2-Mercaptoethyl heptanoate
CID 89898
2-Mercaptoethyl 2-ethylhexanoate
CID 106912
Decanedioic acid, 1,10-bis(2-mercaptoethyl) ester
CID 108984

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate?
The IUPAC name of 2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate (CID 56994489) is 2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate.
What is the SMILES notation for 2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate?
The canonical SMILES for 2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate is CCCCC(CC)CC(S)C(=O)OCCS.
What is the InChIKey of 2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate?
The InChIKey is OZLPWKRCPSOZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-3-5-6-10(4-2)9-11(16)12(13)14-7-8-15/h10-11,15-16H,3-9H2,1-2H3.
What are the key properties of 2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate?
2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate has a molecular weight of 264.46 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 4-ethyl-2-sulfanyloctanoate is sourced from PubChem (CID 56994489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).