4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine

C10H6ClN3O2S — CID 104839266

IUPAC4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine
SMILESO=[N+]([O-])c1c(Cl)cccc1Sc1ccncn1
InChIInChI=1S/C10H6ClN3O2S/c11-7-2-1-3-8(10(7)14(15)16)17-9-4-5-12-6-13-9/h1-6H
InChIKeyQSUAUEABJUKECM-UHFFFAOYSA-N
MW267.70 g/mol
LogP3.19
Rot. Bonds3

About 4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine

4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine (PubChem CID 104839266) has the molecular formula C10H6ClN3O2S and a molecular weight of 267.70 g/mol. Its IUPAC name is 4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine
PubChem CID104839266
Molecular FormulaC10H6ClN3O2S
Molecular Weight267.70 g/mol
Exact Mass266.99
IUPAC Name4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine
SMILESO=[N+]([O-])c1c(Cl)cccc1Sc1ccncn1
InChIInChI=1S/C10H6ClN3O2S/c11-7-2-1-3-8(10(7)14(15)16)17-9-4-5-12-6-13-9/h1-6H
InChIKeyQSUAUEABJUKECM-UHFFFAOYSA-N
XLogP3.19
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.70
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine?
The IUPAC name of 4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine (CID 104839266) is 4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine.
What is the SMILES notation for 4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine?
The canonical SMILES for 4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine is O=[N+]([O-])c1c(Cl)cccc1Sc1ccncn1.
What is the InChIKey of 4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine?
The InChIKey is QSUAUEABJUKECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O2S/c11-7-2-1-3-8(10(7)14(15)16)17-9-4-5-12-6-13-9/h1-6H.
What are the key properties of 4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine?
4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine has a molecular weight of 267.70 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine is sourced from PubChem (CID 104839266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).