3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol

C14H22N2O4S — CID 106307220

IUPAC3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
SMILESCCCOc1cc(NCCSCCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4S/c1-2-6-20-14-10-12(9-13(11-14)16(18)19)15-4-8-21-7-3-5-17/h9-11,15,17H,2-8H2,1H3
InChIKeyGHVGFLYVWOBKHT-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.91
Rot. Bonds11

About 3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol

3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol (PubChem CID 106307220) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
PubChem CID106307220
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
SMILESCCCOc1cc(NCCSCCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4S/c1-2-6-20-14-10-12(9-13(11-14)16(18)19)15-4-8-21-7-3-5-17/h9-11,15,17H,2-8H2,1H3
InChIKeyGHVGFLYVWOBKHT-UHFFFAOYSA-N
XLogP2.91
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol (CID 106307220) is 3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol is CCCOc1cc(NCCSCCCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol?
The InChIKey is GHVGFLYVWOBKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-2-6-20-14-10-12(9-13(11-14)16(18)19)15-4-8-21-7-3-5-17/h9-11,15,17H,2-8H2,1H3.
What are the key properties of 3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol?
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol has a molecular weight of 314.41 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106307220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).