S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate

C15H28O4S — CID 545882

IUPACS-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate
SMILESCC(C)(C)SC(=O)C1(C(C)(C)O)COC(C(C)(C)C)O1
InChIInChI=1S/C15H28O4S/c1-12(2,3)11-18-9-15(19-11,14(7,8)17)10(16)20-13(4,5)6/h11,17H,9H2,1-8H3
InChIKeyKOANWSTYQUSPBG-UHFFFAOYSA-N
MW304.45 g/mol
LogP2.97
Rot. Bonds2

About S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate

S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate (PubChem CID 545882) has the molecular formula C15H28O4S and a molecular weight of 304.45 g/mol. Its IUPAC name is S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate.

Molecular Properties

Compound NameS-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate
PubChem CID545882
Molecular FormulaC15H28O4S
Molecular Weight304.45 g/mol
Exact Mass304.17
IUPAC NameS-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate
SMILESCC(C)(C)SC(=O)C1(C(C)(C)O)COC(C(C)(C)C)O1
InChIInChI=1S/C15H28O4S/c1-12(2,3)11-18-9-15(19-11,14(7,8)17)10(16)20-13(4,5)6/h11,17H,9H2,1-8H3
InChIKeyKOANWSTYQUSPBG-UHFFFAOYSA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxolan-4-one, 2-(1,1-dimethylethyl)-5-(1-hydroxy-1-methylethyl)-5-methyl-, (2S-trans)-
CID 550757
(2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one
CID 12860598
S-tert-butyl (2R,4R)-2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate
CID 22213636

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate?
The IUPAC name of S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate (CID 545882) is S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate.
What is the SMILES notation for S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate?
The canonical SMILES for S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate is CC(C)(C)SC(=O)C1(C(C)(C)O)COC(C(C)(C)C)O1.
What is the InChIKey of S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate?
The InChIKey is KOANWSTYQUSPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4S/c1-12(2,3)11-18-9-15(19-11,14(7,8)17)10(16)20-13(4,5)6/h11,17H,9H2,1-8H3.
What are the key properties of S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate?
S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate has a molecular weight of 304.45 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate is sourced from PubChem (CID 545882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).