(2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol

C17H28O2S — CID 14120606

IUPAC(2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol
SMILESCC(C)CC[C@](C)(Sc1ccccc1)[C@H](O)[C@H](C)CO
InChIInChI=1S/C17H28O2S/c1-13(2)10-11-17(4,16(19)14(3)12-18)20-15-8-6-5-7-9-15/h5-9,13-14,16,18-19H,10-12H2,1-4H3/t14-,16-,17+/m1/s1
InChIKeyIYDAYASXMIIMQJ-OIISXLGYSA-N
MW296.48 g/mol
LogP3.96
Rot. Bonds8

About (2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol

(2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol (PubChem CID 14120606) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is (2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol
PubChem CID14120606
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name(2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol
SMILESCC(C)CC[C@](C)(Sc1ccccc1)[C@H](O)[C@H](C)CO
InChIInChI=1S/C17H28O2S/c1-13(2)10-11-17(4,16(19)14(3)12-18)20-15-8-6-5-7-9-15/h5-9,13-14,16,18-19H,10-12H2,1-4H3/t14-,16-,17+/m1/s1
InChIKeyIYDAYASXMIIMQJ-OIISXLGYSA-N
XLogP3.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-4-phenylsulfanylhexane-1,5-diol
CID 134894677
7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol
CID 13452343
(2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol
CID 11086776
S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate
CID 10666256
2-phenylsulfanylbutane-1,2,3-triol
CID 57006193
benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol
CID 175248134
(2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol
CID 101017386
3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol
CID 88758824
2-(3-methylbutylamino)-2-phenylpropan-1-ol
CID 115619641
2,5-dimethyl-1-phenylhexan-2-ol
CID 63011565
4-methyl-2-(2-phenylsulfanylethyl)pentan-1-ol
CID 79223402
2-(4-methylpentyl)-2-phenylpropane-1,3-diol
CID 83168289

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol?
The IUPAC name of (2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol (CID 14120606) is (2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol.
What is the SMILES notation for (2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol?
The canonical SMILES for (2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol is CC(C)CC[C@](C)(Sc1ccccc1)[C@H](O)[C@H](C)CO.
What is the InChIKey of (2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol?
The InChIKey is IYDAYASXMIIMQJ-OIISXLGYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-13(2)10-11-17(4,16(19)14(3)12-18)20-15-8-6-5-7-9-15/h5-9,13-14,16,18-19H,10-12H2,1-4H3/t14-,16-,17+/m1/s1.
What are the key properties of (2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol?
(2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol has a molecular weight of 296.48 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol is sourced from PubChem (CID 14120606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).