methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate

C10H18O3S2 — CID 23053915

IUPACmethyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate
SMILESCCC1(CCC(=O)OC)OCC(CS)S1
InChIInChI=1S/C10H18O3S2/c1-3-10(5-4-9(11)12-2)13-6-8(7-14)15-10/h8,14H,3-7H2,1-2H3
InChIKeyPBWONBHRSNTOEG-UHFFFAOYSA-N
MW250.38 g/mol
LogP2.11
Rot. Bonds5

About methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate

methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate (PubChem CID 23053915) has the molecular formula C10H18O3S2 and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate
PubChem CID23053915
Molecular FormulaC10H18O3S2
Molecular Weight250.38 g/mol
Exact Mass250.07
IUPAC Namemethyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate
SMILESCCC1(CCC(=O)OC)OCC(CS)S1
InChIInChI=1S/C10H18O3S2/c1-3-10(5-4-9(11)12-2)13-6-8(7-14)15-10/h8,14H,3-7H2,1-2H3
InChIKeyPBWONBHRSNTOEG-UHFFFAOYSA-N
XLogP2.11
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate?
The IUPAC name of methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate (CID 23053915) is methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate?
The canonical SMILES for methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate is CCC1(CCC(=O)OC)OCC(CS)S1.
What is the InChIKey of methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate?
The InChIKey is PBWONBHRSNTOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S2/c1-3-10(5-4-9(11)12-2)13-6-8(7-14)15-10/h8,14H,3-7H2,1-2H3.
What are the key properties of methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate?
methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate has a molecular weight of 250.38 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate is sourced from PubChem (CID 23053915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).