S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate

C15H28O3S — CID 11108989

IUPACS-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
SMILESCC1(C)O[C@@H](CCCC(=O)SC(C)(C)C)C(C)(C)O1
InChIInChI=1S/C15H28O3S/c1-13(2,3)19-12(16)10-8-9-11-14(4,5)18-15(6,7)17-11/h11H,8-10H2,1-7H3/t11-/m0/s1
InChIKeyXNESUQUXRFHYBE-NSHDSACASA-N
MW288.45 g/mol
LogP4.15
Rot. Bonds4

About S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate

S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate (PubChem CID 11108989) has the molecular formula C15H28O3S and a molecular weight of 288.45 g/mol. Its IUPAC name is S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate.

Molecular Properties

Compound NameS-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
PubChem CID11108989
Molecular FormulaC15H28O3S
Molecular Weight288.45 g/mol
Exact Mass288.18
IUPAC NameS-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
SMILESCC1(C)O[C@@H](CCCC(=O)SC(C)(C)C)C(C)(C)O1
InChIInChI=1S/C15H28O3S/c1-13(2,3)19-12(16)10-8-9-11-14(4,5)18-15(6,7)17-11/h11H,8-10H2,1-7H3/t11-/m0/s1
InChIKeyXNESUQUXRFHYBE-NSHDSACASA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate
CID 11719184
2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane
CID 176736394
(5R)-2,2,4,4-tetramethyl-5-[(3S)-3-methylpent-4-enyl]-1,3-dioxolane
CID 6941978
S-tert-butyl propanethioate
CID 10374582
S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate
CID 11444205
4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one
CID 25198005
(1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one
CID 134846360
sodium (4S)-2,2,5,5-tetramethyl-1,3-dioxolane-4-carboxylate
CID 141173808
2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 66969113
tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate
CID 11172839

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate?
The IUPAC name of S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate (CID 11108989) is S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate.
What is the SMILES notation for S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate?
The canonical SMILES for S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate is CC1(C)O[C@@H](CCCC(=O)SC(C)(C)C)C(C)(C)O1.
What is the InChIKey of S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate?
The InChIKey is XNESUQUXRFHYBE-NSHDSACASA-N. The full InChI is InChI=1S/C15H28O3S/c1-13(2,3)19-12(16)10-8-9-11-14(4,5)18-15(6,7)17-11/h11H,8-10H2,1-7H3/t11-/m0/s1.
What are the key properties of S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate?
S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate has a molecular weight of 288.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate is sourced from PubChem (CID 11108989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).