(3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol

C12H26O2S — CID 121001666

IUPAC(3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol
SMILESCC[C@](C)([C@H](O)C(C)C)S(=O)C(C)(C)C
InChIInChI=1S/C12H26O2S/c1-8-12(7,10(13)9(2)3)15(14)11(4,5)6/h9-10,13H,8H2,1-7H3/t10-,12-,15?/m1/s1
InChIKeySFSQNMCRRUWOCQ-VCQMFTIRSA-N
MW234.40 g/mol
LogP2.72
Rot. Bonds4

About (3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol

(3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol (PubChem CID 121001666) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is (3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol
PubChem CID121001666
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name(3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol
SMILESCC[C@](C)([C@H](O)C(C)C)S(=O)C(C)(C)C
InChIInChI=1S/C12H26O2S/c1-8-12(7,10(13)9(2)3)15(14)11(4,5)6/h9-10,13H,8H2,1-7H3/t10-,12-,15?/m1/s1
InChIKeySFSQNMCRRUWOCQ-VCQMFTIRSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethylsulfanyl-4-ethylsulfinyl-2-methylhexan-3-ol
CID 121223299
2,2,3,5,5-pentamethylheptan-4-ol
CID 156689812
2-methylbutan-2-ol;3-methylbutan-2-ol
CID 87324664
2-(diethylamino)-2,4-dimethylpentan-3-ol
CID 79053951
2,2-dimethylbutane;3,3-dimethylbutan-2-ol;2,2,3-trimethylbutane
CID 158901240
(2S)-2-tert-butylsulfinylbutane
CID 89078244
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
2,4,4-trimethyloctan-3-ol
CID 57242612
2-methylpropane;2,2,4-trimethylpentane-1,3-diol
CID 160920366
2,2,4-trimethylpentane-1,3-diol;hydrate
CID 176902266
(E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one
CID 124705258
2-methyl-N-[(3S)-2-methylpentan-3-yl]propane-2-sulfinamide
CID 101468580

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol?
The IUPAC name of (3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol (CID 121001666) is (3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol.
What is the SMILES notation for (3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol?
The canonical SMILES for (3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol is CC[C@](C)([C@H](O)C(C)C)S(=O)C(C)(C)C.
What is the InChIKey of (3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol?
The InChIKey is SFSQNMCRRUWOCQ-VCQMFTIRSA-N. The full InChI is InChI=1S/C12H26O2S/c1-8-12(7,10(13)9(2)3)15(14)11(4,5)6/h9-10,13H,8H2,1-7H3/t10-,12-,15?/m1/s1.
What are the key properties of (3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol?
(3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol has a molecular weight of 234.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-tert-butylsulfinyl-2,4-dimethylhexan-3-ol is sourced from PubChem (CID 121001666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).