(2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol

C15H16ClNO2S — CID 42108823

IUPAC(2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCc1cc(Cl)ccc1OC[C@H](O)CSc1ccccn1
InChIInChI=1S/C15H16ClNO2S/c1-11-8-12(16)5-6-14(11)19-9-13(18)10-20-15-4-2-3-7-17-15/h2-8,13,18H,9-10H2,1H3/t13-/m0/s1
InChIKeyDQUPIUHIJRMPOI-ZDUSSCGKSA-N
MW309.82 g/mol
LogP3.58
Rot. Bonds6

About (2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol

(2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol (PubChem CID 42108823) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is (2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
PubChem CID42108823
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name(2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCc1cc(Cl)ccc1OC[C@H](O)CSc1ccccn1
InChIInChI=1S/C15H16ClNO2S/c1-11-8-12(16)5-6-14(11)19-9-13(18)10-20-15-4-2-3-7-17-15/h2-8,13,18H,9-10H2,1H3/t13-/m0/s1
InChIKeyDQUPIUHIJRMPOI-ZDUSSCGKSA-N
XLogP3.58
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The IUPAC name of (2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol (CID 42108823) is (2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol is Cc1cc(Cl)ccc1OC[C@H](O)CSc1ccccn1.
What is the InChIKey of (2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The InChIKey is DQUPIUHIJRMPOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-11-8-12(16)5-6-14(11)19-9-13(18)10-20-15-4-2-3-7-17-15/h2-8,13,18H,9-10H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
(2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol has a molecular weight of 309.82 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chloro-2-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 42108823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).