2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine

C14H14ClNS — CID 62770937

IUPAC2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine
SMILESCc1cccc(CSCc2cccnc2Cl)c1
InChIInChI=1S/C14H14ClNS/c1-11-4-2-5-12(8-11)9-17-10-13-6-3-7-16-14(13)15/h2-8H,9-10H2,1H3
InChIKeyJIQZJXHWXRIPMQ-UHFFFAOYSA-N
MW263.79 g/mol
LogP4.48
Rot. Bonds4

About 2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine

2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine (PubChem CID 62770937) has the molecular formula C14H14ClNS and a molecular weight of 263.79 g/mol. Its IUPAC name is 2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine
PubChem CID62770937
Molecular FormulaC14H14ClNS
Molecular Weight263.79 g/mol
Exact Mass263.05
IUPAC Name2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine
SMILESCc1cccc(CSCc2cccnc2Cl)c1
InChIInChI=1S/C14H14ClNS/c1-11-4-2-5-12(8-11)9-17-10-13-6-3-7-16-14(13)15/h2-8H,9-10H2,1H3
InChIKeyJIQZJXHWXRIPMQ-UHFFFAOYSA-N
XLogP4.48
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.79
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[3-[(3-methylphenyl)methylsulfanylmethyl]-2-pyridinyl]hydrazine
CID 62764191
3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid
CID 63098284
2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole
CID 79770670
2-chloro-N-[(3-methylphenyl)methyl]pyridin-3-amine
CID 43689842
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
5-[(3-methylphenyl)methylsulfanylmethyl]pyridin-2-amine
CID 62766078
5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine
CID 104809988
3-benzyl-2-chloropyridine
CID 22768075
3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 102668485
4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-propan-2-ylpyrimidine
CID 63730826
2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 79072442
5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole
CID 78848426

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine?
The IUPAC name of 2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine (CID 62770937) is 2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine.
What is the SMILES notation for 2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine?
The canonical SMILES for 2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine is Cc1cccc(CSCc2cccnc2Cl)c1.
What is the InChIKey of 2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine?
The InChIKey is JIQZJXHWXRIPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNS/c1-11-4-2-5-12(8-11)9-17-10-13-6-3-7-16-14(13)15/h2-8H,9-10H2,1H3.
What are the key properties of 2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine?
2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine has a molecular weight of 263.79 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine is sourced from PubChem (CID 62770937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).