1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol

C18H23NO2S — CID 78894231

IUPAC1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(SCC(O)COc2c(C)ccc(C)c2C)nc1
InChIInChI=1S/C18H23NO2S/c1-12-5-8-17(19-9-12)22-11-16(20)10-21-18-14(3)7-6-13(2)15(18)4/h5-9,16,20H,10-11H2,1-4H3
InChIKeyNKRXKKRLFNCMKP-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.85
Rot. Bonds6

About 1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol

1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol (PubChem CID 78894231) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
PubChem CID78894231
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(SCC(O)COc2c(C)ccc(C)c2C)nc1
InChIInChI=1S/C18H23NO2S/c1-12-5-8-17(19-9-12)22-11-16(20)10-21-18-14(3)7-6-13(2)15(18)4/h5-9,16,20H,10-11H2,1-4H3
InChIKeyNKRXKKRLFNCMKP-UHFFFAOYSA-N
XLogP3.85
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-methyl-2-pyridinyl)sulfanyl]-3-phenoxypropan-2-ol
CID 110897911
(2S)-1-(2,6-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108845
(2R)-1-(2,6-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108844
1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859408
1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 17475750
1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 43842282
1-[(5-amino-2-pyridinyl)sulfanyl]-3-methoxypropan-2-ol
CID 63931140
1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110877250
1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
CID 45283796
1-(3-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanol
CID 110905203
2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal
CID 90335665
2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal
CID 90335643

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol (CID 78894231) is 1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol is Cc1ccc(SCC(O)COc2c(C)ccc(C)c2C)nc1.
What is the InChIKey of 1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The InChIKey is NKRXKKRLFNCMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-12-5-8-17(19-9-12)22-11-16(20)10-21-18-14(3)7-6-13(2)15(18)4/h5-9,16,20H,10-11H2,1-4H3.
What are the key properties of 1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol has a molecular weight of 317.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 78894231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).