3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine

C12H16N2O3S — CID 81154861

IUPAC3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine
SMILESCOc1cc(CSCC2CNC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3S/c1-17-12-3-9(2-11(4-12)14(15)16)7-18-8-10-5-13-6-10/h2-4,10,13H,5-8H2,1H3
InChIKeyQCTYMTPSWWKYMN-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.06
Rot. Bonds6

About 3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine

3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine (PubChem CID 81154861) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine.

Molecular Properties

Compound Name3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine
PubChem CID81154861
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine
SMILESCOc1cc(CSCC2CNC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3S/c1-17-12-3-9(2-11(4-12)14(15)16)7-18-8-10-5-13-6-10/h2-4,10,13H,5-8H2,1H3
InChIKeyQCTYMTPSWWKYMN-UHFFFAOYSA-N
XLogP2.06
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine
CID 66290311
(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 81154996
N-(3-methoxy-5-nitrophenyl)-N-methylazetidin-3-amine
CID 80744596
2-[(3-methoxy-5-nitrophenyl)methoxymethyl]-6-methylmorpholine
CID 102633871
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887
3-[(3-methoxy-5-nitrophenyl)methoxy]-4-methylpiperidine
CID 102954203
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine
CID 81154820
1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile
CID 81154378
2-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-ol
CID 81165740
1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 81166533
5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 81154925

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine?
The IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine (CID 81154861) is 3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine.
What is the SMILES notation for 3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine?
The canonical SMILES for 3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine is COc1cc(CSCC2CNC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine?
The InChIKey is QCTYMTPSWWKYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-17-12-3-9(2-11(4-12)14(15)16)7-18-8-10-5-13-6-10/h2-4,10,13H,5-8H2,1H3.
What are the key properties of 3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine?
3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine has a molecular weight of 268.34 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine is sourced from PubChem (CID 81154861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).