[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone

C17H15ClN2O4S — CID 1297406

IUPAC[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C17H15ClN2O4S/c18-13-5-3-6-14(20(22)23)16(13)25-15-7-2-1-4-12(15)17(21)19-8-10-24-11-9-19/h1-7H,8-11H2
InChIKeyYIDKPQVXRMNTTD-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.87
Rot. Bonds4

About [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone

[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone (PubChem CID 1297406) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone
PubChem CID1297406
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Name[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C17H15ClN2O4S/c18-13-5-3-6-14(20(22)23)16(13)25-15-7-2-1-4-12(15)17(21)19-8-10-24-11-9-19/h1-7H,8-11H2
InChIKeyYIDKPQVXRMNTTD-UHFFFAOYSA-N
XLogP3.87
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.87
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 [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone (CID 1297406) is [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone is O=C(c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-])N1CCOCC1.
What is the InChIKey of [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone?
The InChIKey is YIDKPQVXRMNTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c18-13-5-3-6-14(20(22)23)16(13)25-15-7-2-1-4-12(15)17(21)19-8-10-24-11-9-19/h1-7H,8-11H2.
What are the key properties of [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone?
[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone has a molecular weight of 378.84 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 1297406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).