2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine

C12H11N3O2S — CID 25438445

IUPAC2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
SMILESC[C@@H](Sc1ncccn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O2S/c1-9(18-12-13-6-3-7-14-12)10-4-2-5-11(8-10)15(16)17/h2-9H,1H3/t9-/m1/s1
InChIKeyOOSTVMHIUZTBQL-SECBINFHSA-N
MW261.31 g/mol
LogP3.24
Rot. Bonds4

About 2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine

2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine (PubChem CID 25438445) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine.

Molecular Properties

Compound Name2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
PubChem CID25438445
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
SMILESC[C@@H](Sc1ncccn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O2S/c1-9(18-12-13-6-3-7-14-12)10-4-2-5-11(8-10)15(16)17/h2-9H,1H3/t9-/m1/s1
InChIKeyOOSTVMHIUZTBQL-SECBINFHSA-N
XLogP3.24
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.24
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

2-[(1S)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438448
2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole
CID 25439389
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
5-(4-methoxyphenyl)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1H-1,2,4-triazole
CID 8986062
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 9308412
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene
CID 41258841

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine?
The IUPAC name of 2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine (CID 25438445) is 2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine.
What is the SMILES notation for 2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine?
The canonical SMILES for 2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine is C[C@@H](Sc1ncccn1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine?
The InChIKey is OOSTVMHIUZTBQL-SECBINFHSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-9(18-12-13-6-3-7-14-12)10-4-2-5-11(8-10)15(16)17/h2-9H,1H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine?
2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine has a molecular weight of 261.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine is sourced from PubChem (CID 25438445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).