2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine

C18H24N2O4S2 — CID 176896429

IUPAC2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine
SMILESCOc1ccnc(CSCCSCc2nccc(OC)c2OC)c1OC
InChIInChI=1S/C18H24N2O4S2/c1-21-15-5-7-19-13(17(15)23-3)11-25-9-10-26-12-14-18(24-4)16(22-2)6-8-20-14/h5-8H,9-12H2,1-4H3
InChIKeyHLXBXSZZCUOSJW-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.68
Rot. Bonds11

About 2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine

2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine (PubChem CID 176896429) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine.

Molecular Properties

Compound Name2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine
PubChem CID176896429
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Name2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine
SMILESCOc1ccnc(CSCCSCc2nccc(OC)c2OC)c1OC
InChIInChI=1S/C18H24N2O4S2/c1-21-15-5-7-19-13(17(15)23-3)11-25-9-10-26-12-14-18(24-4)16(22-2)6-8-20-14/h5-8H,9-12H2,1-4H3
InChIKeyHLXBXSZZCUOSJW-UHFFFAOYSA-N
XLogP3.68
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine
CID 154865722
2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine
CID 154876645
2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 103172037
3,4-dimethoxy-2-[2-(oxolan-2-ylmethoxy)ethylsulfanylmethyl]pyridine
CID 154862410
1-(3,4-dimethoxy-2-pyridinyl)-N-methoxymethanamine
CID 103172527
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]butan-1-ol
CID 103173570
(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid
CID 107774788
2-benzyl-3,4-dimethoxypyridine
CID 141149610
3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline
CID 103173254
N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
CID 103172115
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 136555771

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine?
The IUPAC name of 2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine (CID 176896429) is 2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine.
What is the SMILES notation for 2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine?
The canonical SMILES for 2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine is COc1ccnc(CSCCSCc2nccc(OC)c2OC)c1OC.
What is the InChIKey of 2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine?
The InChIKey is HLXBXSZZCUOSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-21-15-5-7-19-13(17(15)23-3)11-25-9-10-26-12-14-18(24-4)16(22-2)6-8-20-14/h5-8H,9-12H2,1-4H3.
What are the key properties of 2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine?
2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine has a molecular weight of 396.53 g/mol, XLogP of 3.68, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine is sourced from PubChem (CID 176896429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).