(2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride

C27H29Cl2NO3S — CID 10128531

About (2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride

(2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride (PubChem CID 10128531) has the molecular formula C27H29Cl2NO3S and a molecular weight of 518.51 g/mol. Its IUPAC name is (2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride.

Molecular Properties

• Compound Name: (2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
• PubChem CID: 10128531
• Molecular Formula: C27H29Cl2NO3S
• Molecular Weight: 518.51 g/mol
• Exact Mass: 517.12
• IUPAC Name: (2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
• SMILES: Cl.Oc1ccc2c(c1Cl)S[C@H](c1ccccc1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
• InChI: InChI=1S/C27H28ClNO3S.ClH/c28-24-22(30)13-14-23-27(24)33-26(20-7-3-1-4-8-20)25(32-23)19-9-11-21(12-10-19)31-18-17-29-15-5-2-6-16-29;/h1,3-4,7-14,25-26,30H,2,5-6,15-18H2;1H/t25-,26+;/m0./s1
• InChIKey: VRWHADCMQOGGBV-ZDGKEXRSSA-N
• XLogP: 7.30
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride?

The IUPAC name of (2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride (CID 10128531) is (2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride.

What is the SMILES notation for (2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride?

The canonical SMILES for (2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride is Cl.Oc1ccc2c(c1Cl)S[C@H](c1ccccc1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2.

What is the InChIKey of (2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride?

The InChIKey is VRWHADCMQOGGBV-ZDGKEXRSSA-N. The full InChI is InChI=1S/C27H28ClNO3S.ClH/c28-24-22(30)13-14-23-27(24)33-26(20-7-3-1-4-8-20)25(32-23)19-9-11-21(12-10-19)31-18-17-29-15-5-2-6-16-29;/h1,3-4,7-14,25-26,30H,2,5-6,15-18H2;1H/t25-,26+;/m0./s1.

What are the key properties of (2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride?

(2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride has a molecular weight of 518.51 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride is sourced from PubChem (CID 10128531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).