6-(2-nitrophenyl)sulfinylhexan-3-amine

C12H18N2O3S — CID 106807986

IUPAC6-(2-nitrophenyl)sulfinylhexan-3-amine
SMILESCCC(N)CCCS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3S/c1-2-10(13)6-5-9-18(17)12-8-4-3-7-11(12)14(15)16/h3-4,7-8,10H,2,5-6,9,13H2,1H3
InChIKeyJVMPWJZZAOPIGB-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.22
Rot. Bonds7

About 6-(2-nitrophenyl)sulfinylhexan-3-amine

6-(2-nitrophenyl)sulfinylhexan-3-amine (PubChem CID 106807986) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 6-(2-nitrophenyl)sulfinylhexan-3-amine.

Molecular Properties

Compound Name6-(2-nitrophenyl)sulfinylhexan-3-amine
PubChem CID106807986
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name6-(2-nitrophenyl)sulfinylhexan-3-amine
SMILESCCC(N)CCCS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3S/c1-2-10(13)6-5-9-18(17)12-8-4-3-7-11(12)14(15)16/h3-4,7-8,10H,2,5-6,9,13H2,1H3
InChIKeyJVMPWJZZAOPIGB-UHFFFAOYSA-N
XLogP2.22
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(2-nitrophenyl)sulfinylhexan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine
CID 106807985
5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64650795
4-(2-nitrophenyl)sulfinylbutanoic acid
CID 61303159
1-(2-nitrophenyl)pentan-3-amine
CID 43370528
6-(2-nitrophenyl)sulfonylhexan-3-amine
CID 106807781
N-ethyl-1-(2-nitrophenyl)sulfinylbutan-2-amine
CID 64653135
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527
benzyl 5-(2-nitrophenyl)sulfinylpentanoate
CID 45102548
1-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64653540
6-benzylsulfinylhexan-3-amine
CID 106807939
1-(2-nitrophenyl)nonan-2-amine
CID 61078660
tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
CID 116662494

Frequently Asked Questions

What is the IUPAC name of 6-(2-nitrophenyl)sulfinylhexan-3-amine?
The IUPAC name of 6-(2-nitrophenyl)sulfinylhexan-3-amine (CID 106807986) is 6-(2-nitrophenyl)sulfinylhexan-3-amine.
What is the SMILES notation for 6-(2-nitrophenyl)sulfinylhexan-3-amine?
The canonical SMILES for 6-(2-nitrophenyl)sulfinylhexan-3-amine is CCC(N)CCCS(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-(2-nitrophenyl)sulfinylhexan-3-amine?
The InChIKey is JVMPWJZZAOPIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-10(13)6-5-9-18(17)12-8-4-3-7-11(12)14(15)16/h3-4,7-8,10H,2,5-6,9,13H2,1H3.
What are the key properties of 6-(2-nitrophenyl)sulfinylhexan-3-amine?
6-(2-nitrophenyl)sulfinylhexan-3-amine has a molecular weight of 270.35 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitrophenyl)sulfinylhexan-3-amine is sourced from PubChem (CID 106807986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).