S-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate

C10H18O3S2 — CID 131720651

IUPACS-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate
SMILESCCOCOC[C@H]1CCC(SC(C)=O)S1
InChIInChI=1S/C10H18O3S2/c1-3-12-7-13-6-9-4-5-10(15-9)14-8(2)11/h9-10H,3-7H2,1-2H3/t9-,10?/m1/s1
InChIKeyNNNRRCQIKNNFQX-YHMJZVADSA-N
MW250.38 g/mol
LogP2.50
Rot. Bonds6

About S-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate

S-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate (PubChem CID 131720651) has the molecular formula C10H18O3S2 and a molecular weight of 250.38 g/mol. Its IUPAC name is S-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate
PubChem CID131720651
Molecular FormulaC10H18O3S2
Molecular Weight250.38 g/mol
Exact Mass250.07
IUPAC NameS-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate
SMILESCCOCOC[C@H]1CCC(SC(C)=O)S1
InChIInChI=1S/C10H18O3S2/c1-3-12-7-13-6-9-4-5-10(15-9)14-8(2)11/h9-10H,3-7H2,1-2H3/t9-,10?/m1/s1
InChIKeyNNNRRCQIKNNFQX-YHMJZVADSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate?
The IUPAC name of S-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate (CID 131720651) is S-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate.
What is the SMILES notation for S-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate?
The canonical SMILES for S-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate is CCOCOC[C@H]1CCC(SC(C)=O)S1.
What is the InChIKey of S-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate?
The InChIKey is NNNRRCQIKNNFQX-YHMJZVADSA-N. The full InChI is InChI=1S/C10H18O3S2/c1-3-12-7-13-6-9-4-5-10(15-9)14-8(2)11/h9-10H,3-7H2,1-2H3/t9-,10?/m1/s1.
What are the key properties of S-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate?
S-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate has a molecular weight of 250.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(5R)-5-(ethoxymethoxymethyl)thiolan-2-yl] ethanethioate is sourced from PubChem (CID 131720651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).