ethyl 5-(dithiolan-3-yl)pentanoate

C10H18O2S2 — CID 11128257

IUPACethyl 5-(dithiolan-3-yl)pentanoate
SMILESCCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C10H18O2S2/c1-2-12-10(11)6-4-3-5-9-7-8-13-14-9/h9H,2-8H2,1H3
InChIKeyBFHAJYZUWLOZFB-UHFFFAOYSA-N
MW234.39 g/mol
LogP3.26
Rot. Bonds6

About ethyl 5-(dithiolan-3-yl)pentanoate

ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 11128257) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID11128257
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Nameethyl 5-(dithiolan-3-yl)pentanoate
SMILESCCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C10H18O2S2/c1-2-12-10(11)6-4-3-5-9-7-8-13-14-9/h9H,2-8H2,1H3
InChIKeyBFHAJYZUWLOZFB-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-Lipoate
CID 1549144
Npc158230
CID 5460326
2-Mercaptoethyl octanoate
CID 93814
2-Mercaptoethyl decanoate
CID 105875
2-((Trimethylstannyl)thio)ethyl stearate
CID 3019707
Octanoic acid, 6,8-dimercapto-, methyl ester
CID 170871
Dodecanoic acid, 2-mercaptoethyl ester
CID 105831
2-Mercaptoethyl palmitate
CID 109990
Dodecanoic acid, 1,1',1''-((butylstannylidyne)tris(thio-2,1-ethanediyl)) ester
CID 111802
Didodecyl 3,3''-dithiodipropionate
CID 139587155
Methyl 11-mercaptoundecanoate
CID 406973
Methyl 5-(dithiolan-3-yl)pentanoate
CID 9877850

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of ethyl 5-(dithiolan-3-yl)pentanoate (CID 11128257) is ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for ethyl 5-(dithiolan-3-yl)pentanoate is CCOC(=O)CCCCC1CCSS1.
What is the InChIKey of ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is BFHAJYZUWLOZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-2-12-10(11)6-4-3-5-9-7-8-13-14-9/h9H,2-8H2,1H3.
What are the key properties of ethyl 5-(dithiolan-3-yl)pentanoate?
ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 234.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 11128257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).