2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine

C15H16ClNS — CID 79206044

IUPAC2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine
SMILESCSc1ccc(C(Cl)C(C)c2ccccn2)cc1
InChIInChI=1S/C15H16ClNS/c1-11(14-5-3-4-10-17-14)15(16)12-6-8-13(18-2)9-7-12/h3-11,15H,1-2H3
InChIKeyFRYNIECZFJBVPI-UHFFFAOYSA-N
MW277.82 g/mol
LogP4.89
Rot. Bonds4

About 2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine

2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine (PubChem CID 79206044) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is 2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine.

Molecular Properties

Compound Name2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine
PubChem CID79206044
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine
SMILESCSc1ccc(C(Cl)C(C)c2ccccn2)cc1
InChIInChI=1S/C15H16ClNS/c1-11(14-5-3-4-10-17-14)15(16)12-6-8-13(18-2)9-7-12/h3-11,15H,1-2H3
InChIKeyFRYNIECZFJBVPI-UHFFFAOYSA-N
XLogP4.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 54.89
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-[1-chloro-1-(furan-3-yl)propan-2-yl]pyridine
CID 66459402
2-[1-chloro-1-(3-iodophenyl)propan-2-yl]pyridine
CID 66459396
2-[1-chloro-1-(2,4,6-trifluorophenyl)propan-2-yl]pyridine
CID 66460615
2-[1-chloro-1-(2,3,4-trifluorophenyl)propan-2-yl]pyridine
CID 79757736
2-[(2R)-3-methylbutan-2-yl]pyridine
CID 26793118
1-(4-methylsulfanylphenoxy)-1-pyridin-2-ylpropan-2-amine
CID 55246155
2-[1-chloro-1-(2,3-dichlorophenyl)propan-2-yl]pyridine
CID 66461007
(1R,2S)-2-(4-methylsulfanylphenyl)-1-phenyl-1-pyridin-2-ylpropan-2-ol
CID 95559416
1-(4-fluorophenyl)-2-pyridin-2-ylpropan-1-amine
CID 66446030
(3R)-3-pyridin-2-ylbutan-2-amine
CID 140704268
1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4271286
chloro(pyridin-2-yl)methanamine
CID 22075524

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine?
The IUPAC name of 2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine (CID 79206044) is 2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine.
What is the SMILES notation for 2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine?
The canonical SMILES for 2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine is CSc1ccc(C(Cl)C(C)c2ccccn2)cc1.
What is the InChIKey of 2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine?
The InChIKey is FRYNIECZFJBVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNS/c1-11(14-5-3-4-10-17-14)15(16)12-6-8-13(18-2)9-7-12/h3-11,15H,1-2H3.
What are the key properties of 2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine?
2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine has a molecular weight of 277.82 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-1-(4-methylsulfanylphenyl)propan-2-yl]pyridine is sourced from PubChem (CID 79206044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).