2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine

C16H23NO2S — CID 154876645

IUPAC2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine
SMILESCOc1ccnc(CSCCC2=CCCCC2)c1OC
InChIInChI=1S/C16H23NO2S/c1-18-15-8-10-17-14(16(15)19-2)12-20-11-9-13-6-4-3-5-7-13/h6,8,10H,3-5,7,9,11-12H2,1-2H3
InChIKeyQCOUTGLSKZNDDB-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.22
Rot. Bonds7

About 2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine

2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine (PubChem CID 154876645) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine
PubChem CID154876645
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine
SMILESCOc1ccnc(CSCCC2=CCCCC2)c1OC
InChIInChI=1S/C16H23NO2S/c1-18-15-8-10-17-14(16(15)19-2)12-20-11-9-13-6-4-3-5-7-13/h6,8,10H,3-5,7,9,11-12H2,1-2H3
InChIKeyQCOUTGLSKZNDDB-UHFFFAOYSA-N
XLogP4.22
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine
CID 154865722
2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 103172037
1-[3-(cyclohexen-1-yl)propyl]-2,4-dimethoxy-3-methylbenzene
CID 90899988
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-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 18778647
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 103174131
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885560
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111208865
2-(cyclohexen-1-yl)ethoxy-trimethylsilane
CID 552743

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine (CID 154876645) is 2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine is COc1ccnc(CSCCC2=CCCCC2)c1OC.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine?
The InChIKey is QCOUTGLSKZNDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-18-15-8-10-17-14(16(15)19-2)12-20-11-9-13-6-4-3-5-7-13/h6,8,10H,3-5,7,9,11-12H2,1-2H3.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine?
2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine has a molecular weight of 293.43 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine is sourced from PubChem (CID 154876645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).