methyl 4-[(2R)-thiolan-2-yl]butanoate

C9H16O2S — CID 162403110

IUPACmethyl 4-[(2R)-thiolan-2-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1CCCS1
InChIInChI=1S/C9H16O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyJGJHVZRFDHYIAK-MRVPVSSYSA-N
MW188.29 g/mol
LogP2.23
Rot. Bonds4

About methyl 4-[(2R)-thiolan-2-yl]butanoate

methyl 4-[(2R)-thiolan-2-yl]butanoate (PubChem CID 162403110) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is methyl 4-[(2R)-thiolan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-thiolan-2-yl]butanoate
PubChem CID162403110
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namemethyl 4-[(2R)-thiolan-2-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1CCCS1
InChIInChI=1S/C9H16O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyJGJHVZRFDHYIAK-MRVPVSSYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-thiolan-2-yl]butanoate?
The IUPAC name of methyl 4-[(2R)-thiolan-2-yl]butanoate (CID 162403110) is methyl 4-[(2R)-thiolan-2-yl]butanoate.
What is the SMILES notation for methyl 4-[(2R)-thiolan-2-yl]butanoate?
The canonical SMILES for methyl 4-[(2R)-thiolan-2-yl]butanoate is COC(=O)CCC[C@@H]1CCCS1.
What is the InChIKey of methyl 4-[(2R)-thiolan-2-yl]butanoate?
The InChIKey is JGJHVZRFDHYIAK-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h8H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of methyl 4-[(2R)-thiolan-2-yl]butanoate?
methyl 4-[(2R)-thiolan-2-yl]butanoate has a molecular weight of 188.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-thiolan-2-yl]butanoate is sourced from PubChem (CID 162403110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).