(2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol

C11H24O3S — CID 101237272

IUPAC(2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol
SMILESCC[C@H](O)[C@@H](C)[C@H](O)CS(=O)C(C)(C)C
InChIInChI=1S/C11H24O3S/c1-6-9(12)8(2)10(13)7-15(14)11(3,4)5/h8-10,12-13H,6-7H2,1-5H3/t8-,9+,10-,15?/m1/s1
InChIKeyXEYDBOGJVVKCPN-QLSILGRSSA-N
MW236.38 g/mol
LogP1.30
Rot. Bonds5

About (2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol

(2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol (PubChem CID 101237272) has the molecular formula C11H24O3S and a molecular weight of 236.38 g/mol. Its IUPAC name is (2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol
PubChem CID101237272
Molecular FormulaC11H24O3S
Molecular Weight236.38 g/mol
Exact Mass236.14
IUPAC Name(2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol
SMILESCC[C@H](O)[C@@H](C)[C@H](O)CS(=O)C(C)(C)C
InChIInChI=1S/C11H24O3S/c1-6-9(12)8(2)10(13)7-15(14)11(3,4)5/h8-10,12-13H,6-7H2,1-5H3/t8-,9+,10-,15?/m1/s1
InChIKeyXEYDBOGJVVKCPN-QLSILGRSSA-N
XLogP1.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(Methylsulfanyl)methyl]hexan-2-ol
CID 138402886
Sulfone, 2-hydroxyhexyl t-butyl
CID 545310
Sulfoxide, 2-hydroxyhexyl t-butyl (polar)
CID 545401
(2R,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol
CID 101237270
1-(2-Methylheptan-2-ylsulfinyl)pentan-2-ol
CID 21418810
4-Ethyl-2-hydroxyhexane-1-sulfinate
CID 23563906
6-Methyl-1-(3-methylbutylsulfonyl)heptan-3-ol
CID 53719418
6-(2-Ethylbutylsulfonyl)hexan-1-ol
CID 58277250
6-Methyl-5-(propan-2-ylsulfonylmethyl)heptan-3-ol
CID 88131617
2-Methyl-3-(propan-2-ylsulfonylmethyl)heptan-4-ol
CID 88134061
5-Methyl-1-(3-methylbutylsulfanyl)hexan-2-ol
CID 89691655
1-(1-Hydroxy-4-methylpentyl)sulfinyl-4-methylpentan-1-ol
CID 89907255

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol?
The IUPAC name of (2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol (CID 101237272) is (2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol.
What is the SMILES notation for (2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol?
The canonical SMILES for (2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol is CC[C@H](O)[C@@H](C)[C@H](O)CS(=O)C(C)(C)C.
What is the InChIKey of (2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol?
The InChIKey is XEYDBOGJVVKCPN-QLSILGRSSA-N. The full InChI is InChI=1S/C11H24O3S/c1-6-9(12)8(2)10(13)7-15(14)11(3,4)5/h8-10,12-13H,6-7H2,1-5H3/t8-,9+,10-,15?/m1/s1.
What are the key properties of (2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol?
(2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol has a molecular weight of 236.38 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol is sourced from PubChem (CID 101237272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).