(1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol

C18H22O2S — CID 46211220

IUPAC(1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol
SMILESCOC[C@H](O)[C@H](Sc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C18H22O2S/c1-13-8-7-9-14(2)17(13)21-18(16(19)12-20-3)15-10-5-4-6-11-15/h4-11,16,18-19H,12H2,1-3H3/t16-,18+/m0/s1
InChIKeyYSVZSNPABSWCSC-FUHWJXTLSA-N
MW302.44 g/mol
LogP4.14
Rot. Bonds6

About (1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol

(1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol (PubChem CID 46211220) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is (1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol
PubChem CID46211220
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name(1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol
SMILESCOC[C@H](O)[C@H](Sc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C18H22O2S/c1-13-8-7-9-14(2)17(13)21-18(16(19)12-20-3)15-10-5-4-6-11-15/h4-11,16,18-19H,12H2,1-3H3/t16-,18+/m0/s1
InChIKeyYSVZSNPABSWCSC-FUHWJXTLSA-N
XLogP4.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol?
The IUPAC name of (1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol (CID 46211220) is (1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol.
What is the SMILES notation for (1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol?
The canonical SMILES for (1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol is COC[C@H](O)[C@H](Sc1c(C)cccc1C)c1ccccc1.
What is the InChIKey of (1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol?
The InChIKey is YSVZSNPABSWCSC-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H22O2S/c1-13-8-7-9-14(2)17(13)21-18(16(19)12-20-3)15-10-5-4-6-11-15/h4-11,16,18-19H,12H2,1-3H3/t16-,18+/m0/s1.
What are the key properties of (1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol?
(1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol has a molecular weight of 302.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol is sourced from PubChem (CID 46211220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).