(4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate

C19H25NO4S — CID 126599269

IUPAC(4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate
SMILESCCC(C)Oc1cc(C)nc(OCc2ccccc2)c1COS(C)=O
InChIInChI=1S/C19H25NO4S/c1-5-15(3)24-18-11-14(2)20-19(17(18)13-23-25(4)21)22-12-16-9-7-6-8-10-16/h6-11,15H,5,12-13H2,1-4H3
InChIKeyPELDMSRTZRBXAO-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.96
Rot. Bonds9

About (4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate

(4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate (PubChem CID 126599269) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is (4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate.

Molecular Properties

Compound Name(4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate
PubChem CID126599269
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name(4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate
SMILESCCC(C)Oc1cc(C)nc(OCc2ccccc2)c1COS(C)=O
InChIInChI=1S/C19H25NO4S/c1-5-15(3)24-18-11-14(2)20-19(17(18)13-23-25(4)21)22-12-16-9-7-6-8-10-16/h6-11,15H,5,12-13H2,1-4H3
InChIKeyPELDMSRTZRBXAO-UHFFFAOYSA-N
XLogP3.96
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate
CID 121440121
[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methanamine
CID 139543711
N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]propan-2-amine
CID 62291538
2,6-dimethyl-4-phenylmethoxypyridine-3-carboxylic acid
CID 81053468
3-ethyl-2-fluoro-6-methyl-4-phenylmethoxypyridine
CID 166726090
1-(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)ethanone
CID 118546342
6-methyl-3-nitro-2-phenylmethoxypyridin-4-amine
CID 140911567
(3-amino-6-methyl-2-phenylmethoxy-4-pyridinyl)methanol
CID 139508361
7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 118572060
8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
CID 90246131
bis(2-butan-2-yloxyphenoxy)-dihydroxysilane
CID 156762976
4-butan-2-yloxy-5-fluoro-2-methylquinoline
CID 170016452

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate?
The IUPAC name of (4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate (CID 126599269) is (4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate.
What is the SMILES notation for (4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate?
The canonical SMILES for (4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate is CCC(C)Oc1cc(C)nc(OCc2ccccc2)c1COS(C)=O.
What is the InChIKey of (4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate?
The InChIKey is PELDMSRTZRBXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-5-15(3)24-18-11-14(2)20-19(17(18)13-23-25(4)21)22-12-16-9-7-6-8-10-16/h6-11,15H,5,12-13H2,1-4H3.
What are the key properties of (4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate?
(4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate has a molecular weight of 363.48 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate is sourced from PubChem (CID 126599269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).