4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol

C20H25NO2S — CID 111436730

IUPAC4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol
SMILESOC1(CNCc2ccccc2OCc2ccccc2)CCSCC1
InChIInChI=1S/C20H25NO2S/c22-20(10-12-24-13-11-20)16-21-14-18-8-4-5-9-19(18)23-15-17-6-2-1-3-7-17/h1-9,21-22H,10-16H2
InChIKeyBYNWQYJJCLTTRV-UHFFFAOYSA-N
MW343.49 g/mol
LogP3.61
Rot. Bonds7

About 4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol

4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol (PubChem CID 111436730) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol
PubChem CID111436730
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol
SMILESOC1(CNCc2ccccc2OCc2ccccc2)CCSCC1
InChIInChI=1S/C20H25NO2S/c22-20(10-12-24-13-11-20)16-21-14-18-8-4-5-9-19(18)23-15-17-6-2-1-3-7-17/h1-9,21-22H,10-16H2
InChIKeyBYNWQYJJCLTTRV-UHFFFAOYSA-N
XLogP3.61
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclopentan-1-ol
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1-phenyl-2-[(2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17294540
2-[2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenoxy]-N-methylacetamide
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4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol
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N-[(2-phenylmethoxyphenyl)methyl]octan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol (CID 111436730) is 4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol is OC1(CNCc2ccccc2OCc2ccccc2)CCSCC1.
What is the InChIKey of 4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol?
The InChIKey is BYNWQYJJCLTTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c22-20(10-12-24-13-11-20)16-21-14-18-8-4-5-9-19(18)23-15-17-6-2-1-3-7-17/h1-9,21-22H,10-16H2.
What are the key properties of 4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol?
4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol has a molecular weight of 343.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol is sourced from PubChem (CID 111436730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).