4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol

C13H20N2O4S — CID 64897816

IUPAC4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol
SMILESCCCNC(CCO)CS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4S/c1-2-8-14-11(7-9-16)10-20(19)13-6-4-3-5-12(13)15(17)18/h3-6,11,14,16H,2,7-10H2,1H3
InChIKeyLMMNPZJZKJIBHY-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.45
Rot. Bonds9

About 4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol

4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol (PubChem CID 64897816) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol
PubChem CID64897816
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol
SMILESCCCNC(CCO)CS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4S/c1-2-8-14-11(7-9-16)10-20(19)13-6-4-3-5-12(13)15(17)18/h3-6,11,14,16H,2,7-10H2,1H3
InChIKeyLMMNPZJZKJIBHY-UHFFFAOYSA-N
XLogP1.45
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
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-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol?
The IUPAC name of 4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol (CID 64897816) is 4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol.
What is the SMILES notation for 4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol?
The canonical SMILES for 4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol is CCCNC(CCO)CS(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol?
The InChIKey is LMMNPZJZKJIBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-2-8-14-11(7-9-16)10-20(19)13-6-4-3-5-12(13)15(17)18/h3-6,11,14,16H,2,7-10H2,1H3.
What are the key properties of 4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol?
4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol has a molecular weight of 300.38 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol is sourced from PubChem (CID 64897816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).