tert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate

C18H24O3S2 — CID 19096277

IUPACtert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CSC(CSC(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H24O3S2/c1-18(2,3)21-17(20)14-10-15(22-11-14)12-23-16(19)9-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyNNCAWKQASBIRGQ-UHFFFAOYSA-N
MW352.52 g/mol
LogP3.95
Rot. Bonds5

About tert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate

tert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate (PubChem CID 19096277) has the molecular formula C18H24O3S2 and a molecular weight of 352.52 g/mol. Its IUPAC name is tert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate
PubChem CID19096277
Molecular FormulaC18H24O3S2
Molecular Weight352.52 g/mol
Exact Mass352.12
IUPAC Nametert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CSC(CSC(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H24O3S2/c1-18(2,3)21-17(20)14-10-15(22-11-14)12-23-16(19)9-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyNNCAWKQASBIRGQ-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.95
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 tert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate?
The IUPAC name of tert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate (CID 19096277) is tert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate is CC(C)(C)OC(=O)C1CSC(CSC(=O)Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate?
The InChIKey is NNCAWKQASBIRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S2/c1-18(2,3)21-17(20)14-10-15(22-11-14)12-23-16(19)9-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3.
What are the key properties of tert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate?
tert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate has a molecular weight of 352.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-phenylacetyl)sulfanylmethyl]thiolane-3-carboxylate is sourced from PubChem (CID 19096277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).