3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane

C10H10ClNO3S — CID 79326375

IUPAC3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane
SMILESO=[N+]([O-])c1ccc(Cl)c(CSC2COC2)c1
InChIInChI=1S/C10H10ClNO3S/c11-10-2-1-8(12(13)14)3-7(10)6-16-9-4-15-5-9/h1-3,9H,4-6H2
InChIKeyQNFDRAMMVSZZRF-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.88
Rot. Bonds4

About 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane

3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane (PubChem CID 79326375) has the molecular formula C10H10ClNO3S and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane.

Molecular Properties

Compound Name3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane
PubChem CID79326375
Molecular FormulaC10H10ClNO3S
Molecular Weight259.71 g/mol
Exact Mass259.01
IUPAC Name3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane
SMILESO=[N+]([O-])c1ccc(Cl)c(CSC2COC2)c1
InChIInChI=1S/C10H10ClNO3S/c11-10-2-1-8(12(13)14)3-7(10)6-16-9-4-15-5-9/h1-3,9H,4-6H2
InChIKeyQNFDRAMMVSZZRF-UHFFFAOYSA-N
XLogP2.88
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine
CID 43613129
2-(cyclopentylsulfanylmethyl)-4-nitroaniline
CID 63115900
1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169240
1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169241
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921272
1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
CID 107747493
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350570
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane?
The IUPAC name of 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane (CID 79326375) is 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane.
What is the SMILES notation for 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane?
The canonical SMILES for 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane is O=[N+]([O-])c1ccc(Cl)c(CSC2COC2)c1.
What is the InChIKey of 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane?
The InChIKey is QNFDRAMMVSZZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3S/c11-10-2-1-8(12(13)14)3-7(10)6-16-9-4-15-5-9/h1-3,9H,4-6H2.
What are the key properties of 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane?
3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane has a molecular weight of 259.71 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane is sourced from PubChem (CID 79326375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).