S-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate

C12H24O3S — CID 101362526

IUPACS-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate
SMILESCC(C)(C)SC(=O)CCC[C@H](O)C(C)(C)O
InChIInChI=1S/C12H24O3S/c1-11(2,3)16-10(14)8-6-7-9(13)12(4,5)15/h9,13,15H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyNKWYKOMPEVWWHJ-VIFPVBQESA-N
MW248.39 g/mol
LogP2.35
Rot. Bonds5

About S-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate

S-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate (PubChem CID 101362526) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is S-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate.

Molecular Properties

Compound NameS-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate
PubChem CID101362526
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC NameS-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate
SMILESCC(C)(C)SC(=O)CCC[C@H](O)C(C)(C)O
InChIInChI=1S/C12H24O3S/c1-11(2,3)16-10(14)8-6-7-9(13)12(4,5)15/h9,13,15H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyNKWYKOMPEVWWHJ-VIFPVBQESA-N
XLogP2.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate?
The IUPAC name of S-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate (CID 101362526) is S-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate.
What is the SMILES notation for S-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate?
The canonical SMILES for S-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate is CC(C)(C)SC(=O)CCC[C@H](O)C(C)(C)O.
What is the InChIKey of S-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate?
The InChIKey is NKWYKOMPEVWWHJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24O3S/c1-11(2,3)16-10(14)8-6-7-9(13)12(4,5)15/h9,13,15H,6-8H2,1-5H3/t9-/m0/s1.
What are the key properties of S-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate?
S-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate has a molecular weight of 248.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (5S)-5,6-dihydroxy-6-methylheptanethioate is sourced from PubChem (CID 101362526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).