methyl 2-(thiolan-3-yl)propanoate

C8H14O2S — CID 176838406

IUPACmethyl 2-(thiolan-3-yl)propanoate
SMILESCOC(=O)C(C)C1CCSC1
InChIInChI=1S/C8H14O2S/c1-6(8(9)10-2)7-3-4-11-5-7/h6-7H,3-5H2,1-2H3
InChIKeyJWCXKYUZDPJLMM-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.55
Rot. Bonds2

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

methyl 2-(thiolan-3-yl)propanoate (PubChem CID 176838406) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is methyl 2-(thiolan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(thiolan-3-yl)propanoate
PubChem CID176838406
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Namemethyl 2-(thiolan-3-yl)propanoate
SMILESCOC(=O)C(C)C1CCSC1
InChIInChI=1S/C8H14O2S/c1-6(8(9)10-2)7-3-4-11-5-7/h6-7H,3-5H2,1-2H3
InChIKeyJWCXKYUZDPJLMM-UHFFFAOYSA-N
XLogP1.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-hydroxy-2-(thiolan-3-yl)propanoate
CID 117238513
methyl 2-(4-methylcyclohexyl)propanoate
CID 22035514
methyl 3-(thiolan-3-yl)butanoate
CID 176838272
methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate
CID 107133426
methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate
CID 117238166
methyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate
CID 176838276
methyl 2-(4-oxocyclohexyl)propanoate
CID 76688325
methyl 2-(4,4-difluorocyclohexyl)propanoate
CID 76804780
methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate
CID 107133028
methyl 2-methyl-3-(thiolan-3-ylmethylamino)propanoate
CID 107295831
ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate
CID 107133579
methyl 3-(methylamino)-2-(thian-4-yl)propanoate
CID 117239539

Frequently Asked Questions

What is the IUPAC name of methyl 2-(thiolan-3-yl)propanoate?
The IUPAC name of methyl 2-(thiolan-3-yl)propanoate (CID 176838406) is methyl 2-(thiolan-3-yl)propanoate.
What is the SMILES notation for methyl 2-(thiolan-3-yl)propanoate?
The canonical SMILES for methyl 2-(thiolan-3-yl)propanoate is COC(=O)C(C)C1CCSC1.
What is the InChIKey of methyl 2-(thiolan-3-yl)propanoate?
The InChIKey is JWCXKYUZDPJLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6(8(9)10-2)7-3-4-11-5-7/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 2-(thiolan-3-yl)propanoate?
methyl 2-(thiolan-3-yl)propanoate has a molecular weight of 174.26 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thiolan-3-yl)propanoate is sourced from PubChem (CID 176838406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).