ethyl 3-(thiolan-2-yl)butanoate

C10H18O2S — CID 176838308

IUPACethyl 3-(thiolan-2-yl)butanoate
SMILESCCOC(=O)CC(C)C1CCCS1
InChIInChI=1S/C10H18O2S/c1-3-12-10(11)7-8(2)9-5-4-6-13-9/h8-9H,3-7H2,1-2H3
InChIKeyYNHDGRJJHHNQGJ-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.47
Rot. Bonds4

About ethyl 3-(thiolan-2-yl)butanoate

ethyl 3-(thiolan-2-yl)butanoate (PubChem CID 176838308) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is ethyl 3-(thiolan-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(thiolan-2-yl)butanoate
PubChem CID176838308
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Nameethyl 3-(thiolan-2-yl)butanoate
SMILESCCOC(=O)CC(C)C1CCCS1
InChIInChI=1S/C10H18O2S/c1-3-12-10(11)7-8(2)9-5-4-6-13-9/h8-9H,3-7H2,1-2H3
InChIKeyYNHDGRJJHHNQGJ-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 91575014
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2-Methylpropyl 2-(3-fluoropropylsulfanyl)heptanoate
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2-Methylpropyl 2-(4-fluoropentylsulfanyl)heptanoate
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2-Methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate
CID 87342310
48ER97K3ZJ
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ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate
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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
Bis(2-ethylhexyl) thiodivalerate
CID 14885133

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(thiolan-2-yl)butanoate?
The IUPAC name of ethyl 3-(thiolan-2-yl)butanoate (CID 176838308) is ethyl 3-(thiolan-2-yl)butanoate.
What is the SMILES notation for ethyl 3-(thiolan-2-yl)butanoate?
The canonical SMILES for ethyl 3-(thiolan-2-yl)butanoate is CCOC(=O)CC(C)C1CCCS1.
What is the InChIKey of ethyl 3-(thiolan-2-yl)butanoate?
The InChIKey is YNHDGRJJHHNQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-12-10(11)7-8(2)9-5-4-6-13-9/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 3-(thiolan-2-yl)butanoate?
ethyl 3-(thiolan-2-yl)butanoate has a molecular weight of 202.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(thiolan-2-yl)butanoate is sourced from PubChem (CID 176838308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).