1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine

C14H11ClN2O3S — CID 2766462

IUPAC1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
SMILESCON=Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN2O3S/c1-20-16-9-10-2-7-14(13(8-10)17(18)19)21-12-5-3-11(15)4-6-12/h2-9H,1H3
InChIKeyHGTMWSBDDIGEMB-UHFFFAOYSA-N
MW322.77 g/mol
LogP4.38
Rot. Bonds5

About 1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine

1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine (PubChem CID 2766462) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
PubChem CID2766462
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
SMILESCON=Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN2O3S/c1-20-16-9-10-2-7-14(13(8-10)17(18)19)21-12-5-3-11(15)4-6-12/h2-9H,1H3
InChIKeyHGTMWSBDDIGEMB-UHFFFAOYSA-N
XLogP4.38
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 39367808
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 98095612
1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea
CID 39378607
methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate
CID 6172332
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylidenehydrazine
CID 168531272
N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]pyridine-3-carboxamide
CID 6112984
1-(5-chloro-2-nitrophenyl)-N-methoxymethanimine
CID 141425579

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine (CID 2766462) is 1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine is CON=Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine?
The InChIKey is HGTMWSBDDIGEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c1-20-16-9-10-2-7-14(13(8-10)17(18)19)21-12-5-3-11(15)4-6-12/h2-9H,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine?
1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine has a molecular weight of 322.77 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine is sourced from PubChem (CID 2766462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).