S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate

C13H26O2S2 — CID 15680373

IUPACS-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate
SMILESCS[C@H](C(C)C)[C@@H](O)[C@@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C13H26O2S2/c1-8(2)11(16-7)10(14)9(3)12(15)17-13(4,5)6/h8-11,14H,1-7H3/t9-,10+,11-/m1/s1
InChIKeyIOTPLBVGVPANPI-OUAUKWLOSA-N
MW278.48 g/mol
LogP3.43
Rot. Bonds5

About S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate

S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate (PubChem CID 15680373) has the molecular formula C13H26O2S2 and a molecular weight of 278.48 g/mol. Its IUPAC name is S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate.

Molecular Properties

Compound NameS-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate
PubChem CID15680373
Molecular FormulaC13H26O2S2
Molecular Weight278.48 g/mol
Exact Mass278.14
IUPAC NameS-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate
SMILESCS[C@H](C(C)C)[C@@H](O)[C@@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C13H26O2S2/c1-8(2)11(16-7)10(14)9(3)12(15)17-13(4,5)6/h8-11,14H,1-7H3/t9-,10+,11-/m1/s1
InChIKeyIOTPLBVGVPANPI-OUAUKWLOSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Ethylthio-4-hydroxy-2-heptanone
CID 23183284
4-Hydroxy-2,6-dimethyl-tetrahydro-thiopyran-3-carbaldehyde
CID 85865220
S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 10059256
S-ethyl (3S)-3-hydroxy-4-methylpentanethioate
CID 11240781
S-tert-butyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501846
S-tert-butyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501848
S-tert-butyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501849
S-(3-ethylpentan-3-yl) (3S)-3-hydroxy-4-methylpentanethioate
CID 13693009
S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386123
S-ethyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386125
S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 14386130
S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
CID 14386131

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate?
The IUPAC name of S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate (CID 15680373) is S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate.
What is the SMILES notation for S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate?
The canonical SMILES for S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate is CS[C@H](C(C)C)[C@@H](O)[C@@H](C)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate?
The InChIKey is IOTPLBVGVPANPI-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H26O2S2/c1-8(2)11(16-7)10(14)9(3)12(15)17-13(4,5)6/h8-11,14H,1-7H3/t9-,10+,11-/m1/s1.
What are the key properties of S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate?
S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate has a molecular weight of 278.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate is sourced from PubChem (CID 15680373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).