ethyl 5-(thiolan-3-yl)pentanoate

C11H20O2S — CID 91510643

IUPACethyl 5-(thiolan-3-yl)pentanoate
SMILESCCOC(=O)CCCCC1CCSC1
InChIInChI=1S/C11H20O2S/c1-2-13-11(12)6-4-3-5-10-7-8-14-9-10/h10H,2-9H2,1H3
InChIKeyHDGWQIXFOMWAHD-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.86
Rot. Bonds6

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

ethyl 5-(thiolan-3-yl)pentanoate (PubChem CID 91510643) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is ethyl 5-(thiolan-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(thiolan-3-yl)pentanoate
PubChem CID91510643
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nameethyl 5-(thiolan-3-yl)pentanoate
SMILESCCOC(=O)CCCCC1CCSC1
InChIInChI=1S/C11H20O2S/c1-2-13-11(12)6-4-3-5-10-7-8-14-9-10/h10H,2-9H2,1H3
InChIKeyHDGWQIXFOMWAHD-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Thiolan-2-yl)ethyl]decanoic acid
CID 156022052
3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
Methyl 11-methyl-12,13-bis(methylthio)octadecanoate
CID 129725740
Methyl 8-(4,4,5,5-tetrafluoro-3-octylthiolan-2-yl)octanoate
CID 297779
48ER97K3ZJ
CID 118437152
ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate
CID 163464617
Ethyl 5-(5-ethoxy-5-oxo-pentyl)-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458301
1,4-Dithiaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 11253992
Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
Ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate
CID 11587171
Ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
CID 14908354
Methyl 9-methyl-10,11-bis(methylthio)hexadecanoate
CID 129725724

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(thiolan-3-yl)pentanoate?
The IUPAC name of ethyl 5-(thiolan-3-yl)pentanoate (CID 91510643) is ethyl 5-(thiolan-3-yl)pentanoate.
What is the SMILES notation for ethyl 5-(thiolan-3-yl)pentanoate?
The canonical SMILES for ethyl 5-(thiolan-3-yl)pentanoate is CCOC(=O)CCCCC1CCSC1.
What is the InChIKey of ethyl 5-(thiolan-3-yl)pentanoate?
The InChIKey is HDGWQIXFOMWAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-13-11(12)6-4-3-5-10-7-8-14-9-10/h10H,2-9H2,1H3.
What are the key properties of ethyl 5-(thiolan-3-yl)pentanoate?
ethyl 5-(thiolan-3-yl)pentanoate has a molecular weight of 216.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(thiolan-3-yl)pentanoate is sourced from PubChem (CID 91510643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).