2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol

C18H19Cl2NO3S — CID 23204741

IUPAC2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol
SMILESCSc1ccc(C(O)Cc2c(Cl)cncc2Cl)cc1OC1CCOC1
InChIInChI=1S/C18H19Cl2NO3S/c1-25-18-3-2-11(6-17(18)24-12-4-5-23-10-12)16(22)7-13-14(19)8-21-9-15(13)20/h2-3,6,8-9,12,16,22H,4-5,7,10H2,1H3
InChIKeyCBTBCEKMBPTEOB-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.55
Rot. Bonds6

About 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol

2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol (PubChem CID 23204741) has the molecular formula C18H19Cl2NO3S and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol.

Molecular Properties

Compound Name2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol
PubChem CID23204741
Molecular FormulaC18H19Cl2NO3S
Molecular Weight400.33 g/mol
Exact Mass399.05
IUPAC Name2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol
SMILESCSc1ccc(C(O)Cc2c(Cl)cncc2Cl)cc1OC1CCOC1
InChIInChI=1S/C18H19Cl2NO3S/c1-25-18-3-2-11(6-17(18)24-12-4-5-23-10-12)16(22)7-13-14(19)8-21-9-15(13)20/h2-3,6,8-9,12,16,22H,4-5,7,10H2,1H3
InChIKeyCBTBCEKMBPTEOB-UHFFFAOYSA-N
XLogP4.55
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol?
The IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol (CID 23204741) is 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol.
What is the SMILES notation for 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol?
The canonical SMILES for 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol is CSc1ccc(C(O)Cc2c(Cl)cncc2Cl)cc1OC1CCOC1.
What is the InChIKey of 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol?
The InChIKey is CBTBCEKMBPTEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3S/c1-25-18-3-2-11(6-17(18)24-12-4-5-23-10-12)16(22)7-13-14(19)8-21-9-15(13)20/h2-3,6,8-9,12,16,22H,4-5,7,10H2,1H3.
What are the key properties of 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol?
2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol has a molecular weight of 400.33 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanol is sourced from PubChem (CID 23204741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).