2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine

C11H8ClN3O2S — CID 112751189

IUPAC2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine
SMILESO=[N+]([O-])c1ccccc1SCc1ccnc(Cl)n1
InChIInChI=1S/C11H8ClN3O2S/c12-11-13-6-5-8(14-11)7-18-10-4-2-1-3-9(10)15(16)17/h1-6H,7H2
InChIKeyJOWSTCZKGZQYOL-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.33
Rot. Bonds4

About 2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine

2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine (PubChem CID 112751189) has the molecular formula C11H8ClN3O2S and a molecular weight of 281.72 g/mol. Its IUPAC name is 2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine
PubChem CID112751189
Molecular FormulaC11H8ClN3O2S
Molecular Weight281.72 g/mol
Exact Mass281.00
IUPAC Name2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine
SMILESO=[N+]([O-])c1ccccc1SCc1ccnc(Cl)n1
InChIInChI=1S/C11H8ClN3O2S/c12-11-13-6-5-8(14-11)7-18-10-4-2-1-3-9(10)15(16)17/h1-6H,7H2
InChIKeyJOWSTCZKGZQYOL-UHFFFAOYSA-N
XLogP3.33
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-ethyl-5-[(2-nitrophenyl)sulfanylmethyl]pyrazin-2-amine
CID 103059899
N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62467315
5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62187535
2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
CID 133273785
5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine
CID 103059897
1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 112560951
5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole
CID 60796876
2-chloro-4-[(2-chloropyrimidin-4-yl)methyl]pyrimidine
CID 167592887
N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 80654239
4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300122
[5-[(2-nitrophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]hydrazine
CID 79764045
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine?
The IUPAC name of 2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine (CID 112751189) is 2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine.
What is the SMILES notation for 2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine?
The canonical SMILES for 2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine is O=[N+]([O-])c1ccccc1SCc1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine?
The InChIKey is JOWSTCZKGZQYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2S/c12-11-13-6-5-8(14-11)7-18-10-4-2-1-3-9(10)15(16)17/h1-6H,7H2.
What are the key properties of 2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine?
2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine has a molecular weight of 281.72 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine is sourced from PubChem (CID 112751189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).