(2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol

C15H24O2S — CID 11086776

IUPAC(2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol
SMILESCC[C@@](C)(SCc1ccccc1)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C15H24O2S/c1-4-15(3,14(17)12(2)10-16)18-11-13-8-6-5-7-9-13/h5-9,12,14,16-17H,4,10-11H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyLEHNFSAHUVHWHU-AEGPPILISA-N
MW268.42 g/mol
LogP3.08
Rot. Bonds7

About (2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol

(2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol (PubChem CID 11086776) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is (2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol.

Molecular Properties

Compound Name(2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol
PubChem CID11086776
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name(2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol
SMILESCC[C@@](C)(SCc1ccccc1)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C15H24O2S/c1-4-15(3,14(17)12(2)10-16)18-11-13-8-6-5-7-9-13/h5-9,12,14,16-17H,4,10-11H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyLEHNFSAHUVHWHU-AEGPPILISA-N
XLogP3.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol
CID 14120606
2-benzylsulfanylpropan-2-ol;hydrobromide
CID 138504401
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate
CID 10666256
ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
CID 10684320
(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide
CID 22841627
4-amino-3-benzylsulfanyl-3-methylbutan-1-ol
CID 57475977
2,2,4-trimethyl-1,5-diphenylpentan-3-ol
CID 139443987
(1R)-1-(2-benzylsulfanylphenyl)ethanol
CID 63812589
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 10852469
1-benzylsulfanyl-2,3-dimethylbutan-2-ol
CID 114447558
(2R)-2-benzyl-3-methylpentan-1-ol
CID 15214035

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol?
The IUPAC name of (2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol (CID 11086776) is (2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol.
What is the SMILES notation for (2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol?
The canonical SMILES for (2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol is CC[C@@](C)(SCc1ccccc1)[C@@H](O)[C@@H](C)CO.
What is the InChIKey of (2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol?
The InChIKey is LEHNFSAHUVHWHU-AEGPPILISA-N. The full InChI is InChI=1S/C15H24O2S/c1-4-15(3,14(17)12(2)10-16)18-11-13-8-6-5-7-9-13/h5-9,12,14,16-17H,4,10-11H2,1-3H3/t12-,14-,15+/m0/s1.
What are the key properties of (2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol?
(2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol has a molecular weight of 268.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol is sourced from PubChem (CID 11086776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).