ethyl 2-(1,3-dithiolan-2-yl)pentanoate

C10H18O2S2 — CID 12726732

IUPACethyl 2-(1,3-dithiolan-2-yl)pentanoate
SMILESCCCC(C(=O)OCC)C1SCCS1
InChIInChI=1S/C10H18O2S2/c1-3-5-8(9(11)12-4-2)10-13-6-7-14-10/h8,10H,3-7H2,1-2H3
InChIKeyDENOGLINPYMMSM-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.77
Rot. Bonds5

About ethyl 2-(1,3-dithiolan-2-yl)pentanoate

ethyl 2-(1,3-dithiolan-2-yl)pentanoate (PubChem CID 12726732) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is ethyl 2-(1,3-dithiolan-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithiolan-2-yl)pentanoate
PubChem CID12726732
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Nameethyl 2-(1,3-dithiolan-2-yl)pentanoate
SMILESCCCC(C(=O)OCC)C1SCCS1
InChIInChI=1S/C10H18O2S2/c1-3-5-8(9(11)12-4-2)10-13-6-7-14-10/h8,10H,3-7H2,1-2H3
InChIKeyDENOGLINPYMMSM-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Methyl-1,3-dithian-2-yl)dihydro-2(3H)-furanone
CID 372640
3-(2-Methyl-[1,3]dithiolan-2-yl)-propionic acid, ethyl ester
CID 576648
Methyl 2-methyl-1,3-dithiolane-2-propanoate
CID 10921676
2-Methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339712
Butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87340007
Ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87340060
Propyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340281
Propyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340368
Ethyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340464
Propyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340606
Propyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340781
Ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340848

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithiolan-2-yl)pentanoate?
The IUPAC name of ethyl 2-(1,3-dithiolan-2-yl)pentanoate (CID 12726732) is ethyl 2-(1,3-dithiolan-2-yl)pentanoate.
What is the SMILES notation for ethyl 2-(1,3-dithiolan-2-yl)pentanoate?
The canonical SMILES for ethyl 2-(1,3-dithiolan-2-yl)pentanoate is CCCC(C(=O)OCC)C1SCCS1.
What is the InChIKey of ethyl 2-(1,3-dithiolan-2-yl)pentanoate?
The InChIKey is DENOGLINPYMMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-3-5-8(9(11)12-4-2)10-13-6-7-14-10/h8,10H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(1,3-dithiolan-2-yl)pentanoate?
ethyl 2-(1,3-dithiolan-2-yl)pentanoate has a molecular weight of 234.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithiolan-2-yl)pentanoate is sourced from PubChem (CID 12726732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).