(2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol

C15H24O2S — CID 101017386

IUPAC(2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol
SMILESCC(C)C[C@H](Sc1ccccc1)[C@H](O)[C@@H](C)CO
InChIInChI=1S/C15H24O2S/c1-11(2)9-14(15(17)12(3)10-16)18-13-7-5-4-6-8-13/h4-8,11-12,14-17H,9-10H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyIRCKQLPFJMXJEG-AEGPPILISA-N
MW268.42 g/mol
LogP3.18
Rot. Bonds7

About (2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol

(2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol (PubChem CID 101017386) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is (2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol
PubChem CID101017386
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name(2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol
SMILESCC(C)C[C@H](Sc1ccccc1)[C@H](O)[C@@H](C)CO
InChIInChI=1S/C15H24O2S/c1-11(2)9-14(15(17)12(3)10-16)18-13-7-5-4-6-8-13/h4-8,11-12,14-17H,9-10H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyIRCKQLPFJMXJEG-AEGPPILISA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexan-1-ol
CID 10428506
3-phenylsulfanylbutane-1,2,4-triol
CID 54001701
(2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol
CID 10492451
3-amino-4-methyl-2-phenylsulfanylpentan-1-ol
CID 114369992
4-methyl-2-(2-phenylsulfanylethyl)pentan-1-ol
CID 79223402
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
2,6-dimethylheptane-1,3,4-triol
CID 123372157
(2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol
CID 14120606
(2S,3S)-4-diphenylphosphoryl-3-phenylsulfanylbutan-2-ol
CID 10091303
2-methyl-4-phenoxypentane-1,3,5-triol
CID 146305712
3-hydroxy-4-phenylsulfanylpentanoic acid
CID 142656937
2-phenyl-2-(4-propan-2-ylphenyl)sulfanylethanol
CID 134966659

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol?
The IUPAC name of (2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol (CID 101017386) is (2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol.
What is the SMILES notation for (2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol?
The canonical SMILES for (2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol is CC(C)C[C@H](Sc1ccccc1)[C@H](O)[C@@H](C)CO.
What is the InChIKey of (2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol?
The InChIKey is IRCKQLPFJMXJEG-AEGPPILISA-N. The full InChI is InChI=1S/C15H24O2S/c1-11(2)9-14(15(17)12(3)10-16)18-13-7-5-4-6-8-13/h4-8,11-12,14-17H,9-10H2,1-3H3/t12-,14-,15+/m0/s1.
What are the key properties of (2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol?
(2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol has a molecular weight of 268.42 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol is sourced from PubChem (CID 101017386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).