2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine

C9H11ClFNS — CID 143527381

IUPAC2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine
SMILESCSC(C)c1ccc(C(F)Cl)nc1
InChIInChI=1S/C9H11ClFNS/c1-6(13-2)7-3-4-8(9(10)11)12-5-7/h3-6,9H,1-2H3
InChIKeyQQTSQINUFSQHJM-UHFFFAOYSA-N
MW219.71 g/mol
LogP3.71
Rot. Bonds3

About 2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine

2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine (PubChem CID 143527381) has the molecular formula C9H11ClFNS and a molecular weight of 219.71 g/mol. Its IUPAC name is 2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine.

Molecular Properties

Compound Name2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine
PubChem CID143527381
Molecular FormulaC9H11ClFNS
Molecular Weight219.71 g/mol
Exact Mass219.03
IUPAC Name2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine
SMILESCSC(C)c1ccc(C(F)Cl)nc1
InChIInChI=1S/C9H11ClFNS/c1-6(13-2)7-3-4-8(9(10)11)12-5-7/h3-6,9H,1-2H3
InChIKeyQQTSQINUFSQHJM-UHFFFAOYSA-N
XLogP3.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro(difluoro)methyl]-5-[(1R)-1-methylsulfanylethyl]pyridine
CID 124565984
5-[(1R)-1-methylsulfanylethyl]-2-(1,1,2,2,2-pentafluoroethyl)pyridine
CID 124566857
1-(1-methylsulfanylethyl)-4-propan-2-ylbenzene
CID 154539866
2-methoxy-5-(1-methylsulfanylethyl)pyrimidine
CID 148642376
5-butan-2-yl-2-(1,2-difluoroethyl)pyridine
CID 170109541
S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate
CID 87319082
2-(3-chlorobutan-2-yl)-5-(trifluoromethyl)pyridine
CID 63202926
2-(1-fluoroethyl)-5-methylpyridine
CID 126491448
2,6-bis(1-methylsulfanylethyl)pyridine
CID 90287547
bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane
CID 158662647
1-(6-propan-2-yl-3-pyridinyl)ethane-1,2-diol
CID 121261456
2,5-di(propan-2-yl)pyridine;2-fluoro-1,4-di(propan-2-yl)benzene
CID 167631369

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine?
The IUPAC name of 2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine (CID 143527381) is 2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine.
What is the SMILES notation for 2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine?
The canonical SMILES for 2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine is CSC(C)c1ccc(C(F)Cl)nc1.
What is the InChIKey of 2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine?
The InChIKey is QQTSQINUFSQHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNS/c1-6(13-2)7-3-4-8(9(10)11)12-5-7/h3-6,9H,1-2H3.
What are the key properties of 2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine?
2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine has a molecular weight of 219.71 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(fluoro)methyl]-5-(1-methylsulfanylethyl)pyridine is sourced from PubChem (CID 143527381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).