ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate

C12H22O4S — CID 163598145

IUPACethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate
SMILESCCOC(=O)[C@H](C)OCCCOC1CCSC1
InChIInChI=1S/C12H22O4S/c1-3-14-12(13)10(2)15-6-4-7-16-11-5-8-17-9-11/h10-11H,3-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyGVGSPHQDHNRITI-VUWPPUDQSA-N
MW262.37 g/mol
LogP1.87
Rot. Bonds8

About ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate

ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate (PubChem CID 163598145) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate
PubChem CID163598145
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Nameethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate
SMILESCCOC(=O)[C@H](C)OCCCOC1CCSC1
InChIInChI=1S/C12H22O4S/c1-3-14-12(13)10(2)15-6-4-7-16-11-5-8-17-9-11/h10-11H,3-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyGVGSPHQDHNRITI-VUWPPUDQSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-nonoxypropanoate
CID 88680880
3-ethoxythiolane
CID 58836454
hydroxy-methyl-[3-(thiolan-3-yloxy)propyl]silane
CID 173451762
ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate
CID 107133579
ethyl 2-(thiolan-3-ylamino)butanoate
CID 103062793
ethyl 2-(thiolan-3-ylmethylamino)propanoate
CID 107131969
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
heptyl 2-ethoxypropanoate
CID 175702782
ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate
CID 107133637
octacosyl thiolane-3-carboxylate
CID 11519302
ethyl 2-[2-(dimethylamino)ethylamino]-2-(thiolan-3-yl)acetate
CID 107133046

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate?
The IUPAC name of ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate (CID 163598145) is ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate?
The canonical SMILES for ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate is CCOC(=O)[C@H](C)OCCCOC1CCSC1.
What is the InChIKey of ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate?
The InChIKey is GVGSPHQDHNRITI-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H22O4S/c1-3-14-12(13)10(2)15-6-4-7-16-11-5-8-17-9-11/h10-11H,3-9H2,1-2H3/t10-,11?/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate?
ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate has a molecular weight of 262.37 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate is sourced from PubChem (CID 163598145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).