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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Related Compounds

2-methyldodecane-2,3-diol
CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823
13-methyltetradecane-1,12,13-triol
CID 90439785
16-methylheptadecane-1,15,16-triol
CID 90439756
S-tert-butyl 6-methylhept-5-enethioate
CID 86189138
(6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid
CID 102333243
S-tert-butyl propanethioate
CID 10374582
(3R,6R,7R,10R,11R,14R,15R,18R,19R,22R)-2,6,10,15,19,23-hexamethyltetracosane-2,3,6,7,10,11,14,15,18,19,22,23-dodecol
CID 134974140
(3S)-2-methylheptane-2,3,6-triol
CID 102349407
(3R)-2,6-dimethyloct-6-ene-2,3-diol
CID 141318928
5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid
CID 87979687
(3R)-2,9-dimethyldec-8-ene-2,3-diol
CID 134855668

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).