(4R,5S)-3,3,5-trimethyldithiolan-4-ol

C6H12OS2 — CID 170710497

IUPAC(4R,5S)-3,3,5-trimethyldithiolan-4-ol
SMILESC[C@@H]1SSC(C)(C)[C@@H]1O
InChIInChI=1S/C6H12OS2/c1-4-5(7)6(2,3)9-8-4/h4-5,7H,1-3H3/t4-,5+/m0/s1
InChIKeyOVBJTIRWXGVCAD-CRCLSJGQSA-N
MW164.29 g/mol
LogP1.91
Rot. Bonds

About (4R,5S)-3,3,5-trimethyldithiolan-4-ol

(4R,5S)-3,3,5-trimethyldithiolan-4-ol (PubChem CID 170710497) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is (4R,5S)-3,3,5-trimethyldithiolan-4-ol.

Molecular Properties

Compound Name(4R,5S)-3,3,5-trimethyldithiolan-4-ol
PubChem CID170710497
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name(4R,5S)-3,3,5-trimethyldithiolan-4-ol
SMILESC[C@@H]1SSC(C)(C)[C@@H]1O
InChIInChI=1S/C6H12OS2/c1-4-5(7)6(2,3)9-8-4/h4-5,7H,1-3H3/t4-,5+/m0/s1
InChIKeyOVBJTIRWXGVCAD-CRCLSJGQSA-N
XLogP1.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3,3-diphenyldithiolan-4-ol
CID 164565347
ethane;3,3,5,5-tetramethyldithiolan-4-ol
CID 164565295
hydroxy-methoxy-sulfanylidene-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]sulfanyl-λ5-phosphane
CID 170710447
oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium
CID 176588648
CID 170710403
CID 170710403
ethane;methoxy-piperidin-1-yl-(3,3,5-trimethyldithiolan-4-yl)oxyphosphane
CID 170710776
2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid
CID 23262139
(5R)-3,3-dimethyl-5-(trifluoromethyl)dithiolane
CID 170710567
trans-(1R,2R)-3,3,5,5-tetramethylcyclopentane-1,2-diol
CID 71370676
2,4-dimethyloxetane-2,3-diol
CID 142770026
(4S)-3,3,4-trimethyldithiolane
CID 178050090
4-hydroxy-3,5,6,6-tetramethyloxan-2-one
CID 130150783

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3,3,5-trimethyldithiolan-4-ol?
The IUPAC name of (4R,5S)-3,3,5-trimethyldithiolan-4-ol (CID 170710497) is (4R,5S)-3,3,5-trimethyldithiolan-4-ol.
What is the SMILES notation for (4R,5S)-3,3,5-trimethyldithiolan-4-ol?
The canonical SMILES for (4R,5S)-3,3,5-trimethyldithiolan-4-ol is C[C@@H]1SSC(C)(C)[C@@H]1O.
What is the InChIKey of (4R,5S)-3,3,5-trimethyldithiolan-4-ol?
The InChIKey is OVBJTIRWXGVCAD-CRCLSJGQSA-N. The full InChI is InChI=1S/C6H12OS2/c1-4-5(7)6(2,3)9-8-4/h4-5,7H,1-3H3/t4-,5+/m0/s1.
What are the key properties of (4R,5S)-3,3,5-trimethyldithiolan-4-ol?
(4R,5S)-3,3,5-trimethyldithiolan-4-ol has a molecular weight of 164.29 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3,3,5-trimethyldithiolan-4-ol is sourced from PubChem (CID 170710497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).