hexyl 5-(dithiolan-3-yl)pentanoate

C14H26O2S2 — CID 73084196

IUPAChexyl 5-(dithiolan-3-yl)pentanoate
SMILESCCCCCCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C14H26O2S2/c1-2-3-4-7-11-16-14(15)9-6-5-8-13-10-12-17-18-13/h13H,2-12H2,1H3
InChIKeyKAWKTGNZYCQTIC-UHFFFAOYSA-N
MW290.49 g/mol
LogP4.82
Rot. Bonds10

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

hexyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 73084196) has the molecular formula C14H26O2S2 and a molecular weight of 290.49 g/mol. Its IUPAC name is hexyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Namehexyl 5-(dithiolan-3-yl)pentanoate
PubChem CID73084196
Molecular FormulaC14H26O2S2
Molecular Weight290.49 g/mol
Exact Mass290.14
IUPAC Namehexyl 5-(dithiolan-3-yl)pentanoate
SMILESCCCCCCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C14H26O2S2/c1-2-3-4-7-11-16-14(15)9-6-5-8-13-10-12-17-18-13/h13H,2-12H2,1H3
InChIKeyKAWKTGNZYCQTIC-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.49
LogP ≤ 54.82
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 hexyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of hexyl 5-(dithiolan-3-yl)pentanoate (CID 73084196) is hexyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for hexyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for hexyl 5-(dithiolan-3-yl)pentanoate is CCCCCCOC(=O)CCCCC1CCSS1.
What is the InChIKey of hexyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is KAWKTGNZYCQTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S2/c1-2-3-4-7-11-16-14(15)9-6-5-8-13-10-12-17-18-13/h13H,2-12H2,1H3.
What are the key properties of hexyl 5-(dithiolan-3-yl)pentanoate?
hexyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 290.49 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 73084196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).