[2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol

C18H19ClN2O2S — CID 129079454

About [2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol

[2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol (PubChem CID 129079454) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is [2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol
• PubChem CID: 129079454
• Molecular Formula: C18H19ClN2O2S
• Molecular Weight: 362.88 g/mol
• Exact Mass: 362.09
• IUPAC Name: [2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol
• SMILES: NCc1cc(C2=CCOCC2)cc(Cl)c1Sc1ncccc1CO
• InChI: InChI=1S/C18H19ClN2O2S/c19-16-9-14(12-3-6-23-7-4-12)8-15(10-20)17(16)24-18-13(11-22)2-1-5-21-18/h1-3,5,8-9,22H,4,6-7,10-11,20H2
• InChIKey: XJCHKOYGIODERK-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 68.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.88
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol?

The IUPAC name of [2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol (CID 129079454) is [2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol.

What is the SMILES notation for [2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol?

The canonical SMILES for [2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol is NCc1cc(C2=CCOCC2)cc(Cl)c1Sc1ncccc1CO.

What is the InChIKey of [2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol?

The InChIKey is XJCHKOYGIODERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c19-16-9-14(12-3-6-23-7-4-12)8-15(10-20)17(16)24-18-13(11-22)2-1-5-21-18/h1-3,5,8-9,22H,4,6-7,10-11,20H2.

What are the key properties of [2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol?

[2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol has a molecular weight of 362.88 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol is sourced from PubChem (CID 129079454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).