[4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate

C18H19NO3S2 — CID 166237899

IUPAC[4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate
SMILESO=C(OCc1ccc(OCc2cccnc2)cc1)C1SCCCS1
InChIInChI=1S/C18H19NO3S2/c20-17(18-23-9-2-10-24-18)22-12-14-4-6-16(7-5-14)21-13-15-3-1-8-19-11-15/h1,3-8,11,18H,2,9-10,12-13H2
InChIKeyNECLZJFKWAXSRI-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.90
Rot. Bonds6

About [4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate

[4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate (PubChem CID 166237899) has the molecular formula C18H19NO3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is [4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Name[4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate
PubChem CID166237899
Molecular FormulaC18H19NO3S2
Molecular Weight361.49 g/mol
Exact Mass361.08
IUPAC Name[4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate
SMILESO=C(OCc1ccc(OCc2cccnc2)cc1)C1SCCCS1
InChIInChI=1S/C18H19NO3S2/c20-17(18-23-9-2-10-24-18)22-12-14-4-6-16(7-5-14)21-13-15-3-1-8-19-11-15/h1,3-8,11,18H,2,9-10,12-13H2
InChIKeyNECLZJFKWAXSRI-UHFFFAOYSA-N
XLogP3.90
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
2-[4-(pyridin-3-ylmethoxy)phenoxy]acetamide
CID 47294468
4-(pyridin-3-ylmethoxy)benzoate
CID 40981209
[4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(3,4-dimethylphenyl)acetate
CID 167943972
3-[4-(pyridin-3-ylmethoxy)phenyl]propanehydrazide
CID 91686906
2-cyclohexyloxy-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]acetamide
CID 55840932
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
(2R)-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 51725557
2-[4-(pyridin-3-ylmethoxy)phenyl]ethanimidamide
CID 24696796
(3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one
CID 99839308
2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane
CID 19989566
N'-hydroxy-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 57368818

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate?
The IUPAC name of [4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate (CID 166237899) is [4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate.
What is the SMILES notation for [4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate?
The canonical SMILES for [4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate is O=C(OCc1ccc(OCc2cccnc2)cc1)C1SCCCS1.
What is the InChIKey of [4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate?
The InChIKey is NECLZJFKWAXSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S2/c20-17(18-23-9-2-10-24-18)22-12-14-4-6-16(7-5-14)21-13-15-3-1-8-19-11-15/h1,3-8,11,18H,2,9-10,12-13H2.
What are the key properties of [4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate?
[4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate is sourced from PubChem (CID 166237899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).