ethyl 3-(5-methylthiolan-3-yl)propanoate

C10H18O2S — CID 176838384

IUPACethyl 3-(5-methylthiolan-3-yl)propanoate
SMILESCCOC(=O)CCC1CSC(C)C1
InChIInChI=1S/C10H18O2S/c1-3-12-10(11)5-4-9-6-8(2)13-7-9/h8-9H,3-7H2,1-2H3
InChIKeyLGYDIFAHDYIXIP-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.47
Rot. Bonds4

About ethyl 3-(5-methylthiolan-3-yl)propanoate

ethyl 3-(5-methylthiolan-3-yl)propanoate (PubChem CID 176838384) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is ethyl 3-(5-methylthiolan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-methylthiolan-3-yl)propanoate
PubChem CID176838384
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Nameethyl 3-(5-methylthiolan-3-yl)propanoate
SMILESCCOC(=O)CCC1CSC(C)C1
InChIInChI=1S/C10H18O2S/c1-3-12-10(11)5-4-9-6-8(2)13-7-9/h8-9H,3-7H2,1-2H3
InChIKeyLGYDIFAHDYIXIP-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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2-Methylpropyl 2-(4-fluoropentylsulfanyl)heptanoate
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2-Methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate
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48ER97K3ZJ
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Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-methylthiolan-3-yl)propanoate?
The IUPAC name of ethyl 3-(5-methylthiolan-3-yl)propanoate (CID 176838384) is ethyl 3-(5-methylthiolan-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-methylthiolan-3-yl)propanoate?
The canonical SMILES for ethyl 3-(5-methylthiolan-3-yl)propanoate is CCOC(=O)CCC1CSC(C)C1.
What is the InChIKey of ethyl 3-(5-methylthiolan-3-yl)propanoate?
The InChIKey is LGYDIFAHDYIXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-12-10(11)5-4-9-6-8(2)13-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 3-(5-methylthiolan-3-yl)propanoate?
ethyl 3-(5-methylthiolan-3-yl)propanoate 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-(5-methylthiolan-3-yl)propanoate is sourced from PubChem (CID 176838384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).