2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine

C10H13ClN2O2S — CID 66137660

IUPAC2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine
SMILESCc1ccnc(SC(C)CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O2S/c1-7-4-6-12-10(9(7)13(14)15)16-8(2)3-5-11/h4,6,8H,3,5H2,1-2H3
InChIKeyDEQCSLCNSYHKDV-UHFFFAOYSA-N
MW260.75 g/mol
LogP3.41
Rot. Bonds5

About 2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine

2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine (PubChem CID 66137660) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine
PubChem CID66137660
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Name2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine
SMILESCc1ccnc(SC(C)CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O2S/c1-7-4-6-12-10(9(7)13(14)15)16-8(2)3-5-11/h4,6,8H,3,5H2,1-2H3
InChIKeyDEQCSLCNSYHKDV-UHFFFAOYSA-N
XLogP3.41
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine
CID 81136329
2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 66105083
1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene
CID 104839292
2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile
CID 115697099
3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one
CID 114570888
(4-methyl-3-nitro-2-pyridinyl)methanol
CID 119088266
4-methyl-3-nitro-N-propan-2-ylpyridin-2-amine
CID 24903132
2-(4-chlorobutan-2-ylsulfanyl)pyrimidine
CID 66137206
ethyl 5-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700422
2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 113440749
4-(4-chlorobutan-2-ylsulfanyl)-3-methylpyridine
CID 66136522
1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene
CID 66136311

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine (CID 66137660) is 2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine is Cc1ccnc(SC(C)CCCl)c1[N+](=O)[O-].
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine?
The InChIKey is DEQCSLCNSYHKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c1-7-4-6-12-10(9(7)13(14)15)16-8(2)3-5-11/h4,6,8H,3,5H2,1-2H3.
What are the key properties of 2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine?
2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine has a molecular weight of 260.75 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine is sourced from PubChem (CID 66137660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).