ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate

C10H16O3S2 — CID 19096336

IUPACethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate
SMILESCCOC(=O)C1CSC(CSC(C)=O)C1
InChIInChI=1S/C10H16O3S2/c1-3-13-10(12)8-4-9(15-5-8)6-14-7(2)11/h8-9H,3-6H2,1-2H3
InChIKeyVHKSYNOUANGHKF-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.95
Rot. Bonds4

About ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate

ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate (PubChem CID 19096336) has the molecular formula C10H16O3S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate
PubChem CID19096336
Molecular FormulaC10H16O3S2
Molecular Weight248.37 g/mol
Exact Mass248.05
IUPAC Nameethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate
SMILESCCOC(=O)C1CSC(CSC(C)=O)C1
InChIInChI=1S/C10H16O3S2/c1-3-13-10(12)8-4-9(15-5-8)6-14-7(2)11/h8-9H,3-6H2,1-2H3
InChIKeyVHKSYNOUANGHKF-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate?
The IUPAC name of ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate (CID 19096336) is ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate.
What is the SMILES notation for ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate?
The canonical SMILES for ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate is CCOC(=O)C1CSC(CSC(C)=O)C1.
What is the InChIKey of ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate?
The InChIKey is VHKSYNOUANGHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S2/c1-3-13-10(12)8-4-9(15-5-8)6-14-7(2)11/h8-9H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate?
ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate has a molecular weight of 248.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate is sourced from PubChem (CID 19096336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).