(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol

C16H19NOS — CID 83129531

IUPAC(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol
SMILESCc1cc(C)cc(CSc2ccc([C@H](C)O)nc2)c1
InChIInChI=1S/C16H19NOS/c1-11-6-12(2)8-14(7-11)10-19-15-4-5-16(13(3)18)17-9-15/h4-9,13,18H,10H2,1-3H3/t13-/m0/s1
InChIKeyHJKVVQILFNBTCB-ZDUSSCGKSA-N
MW273.40 g/mol
LogP4.04
Rot. Bonds4

About (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol

(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol (PubChem CID 83129531) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol
PubChem CID83129531
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol
SMILESCc1cc(C)cc(CSc2ccc([C@H](C)O)nc2)c1
InChIInChI=1S/C16H19NOS/c1-11-6-12(2)8-14(7-11)10-19-15-4-5-16(13(3)18)17-9-15/h4-9,13,18H,10H2,1-3H3/t13-/m0/s1
InChIKeyHJKVVQILFNBTCB-ZDUSSCGKSA-N
XLogP4.04
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol?
The IUPAC name of (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol (CID 83129531) is (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol.
What is the SMILES notation for (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol?
The canonical SMILES for (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol is Cc1cc(C)cc(CSc2ccc([C@H](C)O)nc2)c1.
What is the InChIKey of (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol?
The InChIKey is HJKVVQILFNBTCB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NOS/c1-11-6-12(2)8-14(7-11)10-19-15-4-5-16(13(3)18)17-9-15/h4-9,13,18H,10H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol?
(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol has a molecular weight of 273.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol is sourced from PubChem (CID 83129531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).