tert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate

C13H22O4S — CID 122400401

IUPACtert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate
SMILESC=CC1(C(=O)OC(C)(C)C)CC(CO)(CO)CS1
InChIInChI=1S/C13H22O4S/c1-5-13(10(16)17-11(2,3)4)6-12(7-14,8-15)9-18-13/h5,14-15H,1,6-9H2,2-4H3
InChIKeyNTJJFMOWJNLBBQ-UHFFFAOYSA-N
MW274.38 g/mol
LogP1.36
Rot. Bonds4

About tert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate

tert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate (PubChem CID 122400401) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is tert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate
PubChem CID122400401
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Nametert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate
SMILESC=CC1(C(=O)OC(C)(C)C)CC(CO)(CO)CS1
InChIInChI=1S/C13H22O4S/c1-5-13(10(16)17-11(2,3)4)6-12(7-14,8-15)9-18-13/h5,14-15H,1,6-9H2,2-4H3
InChIKeyNTJJFMOWJNLBBQ-UHFFFAOYSA-N
XLogP1.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate?
The IUPAC name of tert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate (CID 122400401) is tert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate.
What is the SMILES notation for tert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate?
The canonical SMILES for tert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate is C=CC1(C(=O)OC(C)(C)C)CC(CO)(CO)CS1.
What is the InChIKey of tert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate?
The InChIKey is NTJJFMOWJNLBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-5-13(10(16)17-11(2,3)4)6-12(7-14,8-15)9-18-13/h5,14-15H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate?
tert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate has a molecular weight of 274.38 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethenyl-4,4-bis(hydroxymethyl)thiolane-2-carboxylate is sourced from PubChem (CID 122400401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).