2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol

C12H18N2O3S — CID 62190026

IUPAC2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol
SMILESCCCNc1ccc([N+](=O)[O-])cc1CSCCO
InChIInChI=1S/C12H18N2O3S/c1-2-5-13-12-4-3-11(14(16)17)8-10(12)9-18-7-6-15/h3-4,8,13,15H,2,5-7,9H2,1H3
InChIKeyOCVWCWXDWNKYHM-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.64
Rot. Bonds8

About 2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol

2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol (PubChem CID 62190026) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol
PubChem CID62190026
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol
SMILESCCCNc1ccc([N+](=O)[O-])cc1CSCCO
InChIInChI=1S/C12H18N2O3S/c1-2-5-13-12-4-3-11(14(16)17)8-10(12)9-18-7-6-15/h3-4,8,13,15H,2,5-7,9H2,1H3
InChIKeyOCVWCWXDWNKYHM-UHFFFAOYSA-N
XLogP2.64
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]ethanol
CID 62252511
4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline
CID 62188275
N-methyl-4-nitro-2-(pentylsulfanylmethyl)aniline
CID 107756459
2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline
CID 62209721
2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
CID 62183419
N'-(2-ethyl-4-nitrophenyl)ethane-1,2-diamine
CID 57324403
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
2-(cyclopropylmethoxymethyl)-4-nitro-N-propylaniline
CID 62194303
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960
2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide
CID 114231396
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
CID 62148948
methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate
CID 62188956

Frequently Asked Questions

What is the IUPAC name of 2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol (CID 62190026) is 2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol is CCCNc1ccc([N+](=O)[O-])cc1CSCCO.
What is the InChIKey of 2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol?
The InChIKey is OCVWCWXDWNKYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-5-13-12-4-3-11(14(16)17)8-10(12)9-18-7-6-15/h3-4,8,13,15H,2,5-7,9H2,1H3.
What are the key properties of 2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol?
2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol has a molecular weight of 270.35 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol is sourced from PubChem (CID 62190026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).