methyl 3-(3-methylthiolan-2-yl)propanoate

C9H16O2S — CID 176838370

IUPACmethyl 3-(3-methylthiolan-2-yl)propanoate
SMILESCOC(=O)CCC1SCCC1C
InChIInChI=1S/C9H16O2S/c1-7-5-6-12-8(7)3-4-9(10)11-2/h7-8H,3-6H2,1-2H3
InChIKeyBMMFTPONMFDRGV-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.08
Rot. Bonds3

About methyl 3-(3-methylthiolan-2-yl)propanoate

methyl 3-(3-methylthiolan-2-yl)propanoate (PubChem CID 176838370) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is methyl 3-(3-methylthiolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methylthiolan-2-yl)propanoate
PubChem CID176838370
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namemethyl 3-(3-methylthiolan-2-yl)propanoate
SMILESCOC(=O)CCC1SCCC1C
InChIInChI=1S/C9H16O2S/c1-7-5-6-12-8(7)3-4-9(10)11-2/h7-8H,3-6H2,1-2H3
InChIKeyBMMFTPONMFDRGV-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylthiolan-2-yl)propanoate?
The IUPAC name of methyl 3-(3-methylthiolan-2-yl)propanoate (CID 176838370) is methyl 3-(3-methylthiolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(3-methylthiolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(3-methylthiolan-2-yl)propanoate is COC(=O)CCC1SCCC1C.
What is the InChIKey of methyl 3-(3-methylthiolan-2-yl)propanoate?
The InChIKey is BMMFTPONMFDRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7-5-6-12-8(7)3-4-9(10)11-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 3-(3-methylthiolan-2-yl)propanoate?
methyl 3-(3-methylthiolan-2-yl)propanoate has a molecular weight of 188.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylthiolan-2-yl)propanoate is sourced from PubChem (CID 176838370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).