[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone

C18H18N2O4S — CID 1475004

IUPAC[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(Sc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4S/c1-13-2-5-15(6-3-13)25-17-7-4-14(12-16(17)20(22)23)18(21)19-8-10-24-11-9-19/h2-7,12H,8-11H2,1H3
InChIKeyAZAJNZQLQOFTEP-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.53
Rot. Bonds4

About [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone

[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 1475004) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID1475004
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(Sc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4S/c1-13-2-5-15(6-3-13)25-17-7-4-14(12-16(17)20(22)23)18(21)19-8-10-24-11-9-19/h2-7,12H,8-11H2,1H3
InChIKeyAZAJNZQLQOFTEP-UHFFFAOYSA-N
XLogP3.53
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.53
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-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone (CID 1475004) is [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone is Cc1ccc(Sc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is AZAJNZQLQOFTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-13-2-5-15(6-3-13)25-17-7-4-14(12-16(17)20(22)23)18(21)19-8-10-24-11-9-19/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 358.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 1475004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).