2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine

C14H13ClN2O2S — CID 102924528

IUPAC2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine
SMILESCc1cc(C)nc(SCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13ClN2O2S/c1-9-5-10(2)16-14(6-9)20-8-11-3-4-12(15)13(7-11)17(18)19/h3-7H,8H2,1-2H3
InChIKeyKVSXOULCOYEMTK-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.55
Rot. Bonds4

About 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine

2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine (PubChem CID 102924528) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine
PubChem CID102924528
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine
SMILESCc1cc(C)nc(SCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13ClN2O2S/c1-9-5-10(2)16-14(6-9)20-8-11-3-4-12(15)13(7-11)17(18)19/h3-7H,8H2,1-2H3
InChIKeyKVSXOULCOYEMTK-UHFFFAOYSA-N
XLogP4.55
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline
CID 102925861
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 61297511
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
3,6-dichloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]pyridine
CID 102924527
ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
CID 43618243
1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene
CID 107747447
2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one
CID 62923890
N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 4135211
2,6-dichloro-3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]pyridine
CID 106994859
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine
CID 2960257
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 115558178
4-chloro-N-(4,6-dimethyl-2-pyridinyl)-3-nitrobenzamide
CID 3565218

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine (CID 102924528) is 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine is Cc1cc(C)nc(SCc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine?
The InChIKey is KVSXOULCOYEMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-9-5-10(2)16-14(6-9)20-8-11-3-4-12(15)13(7-11)17(18)19/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine?
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine has a molecular weight of 308.79 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine is sourced from PubChem (CID 102924528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).