3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol

C11H16N2O3S — CID 104842206

IUPAC3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol
SMILESCCC(N)C(CO)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O3S/c1-2-10(12)11(7-14)17-9-5-3-8(4-6-9)13(15)16/h3-6,10-11,14H,2,7,12H2,1H3
InChIKeyRPXRQEOIWXKSSX-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.79
Rot. Bonds6

About 3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol

3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol (PubChem CID 104842206) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol.

Molecular Properties

Compound Name3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol
PubChem CID104842206
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol
SMILESCCC(N)C(CO)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O3S/c1-2-10(12)11(7-14)17-9-5-3-8(4-6-9)13(15)16/h3-6,10-11,14H,2,7,12H2,1H3
InChIKeyRPXRQEOIWXKSSX-UHFFFAOYSA-N
XLogP1.79
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.79
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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Related Compounds

3-(4-nitrophenyl)sulfanylpentanoic acid
CID 63098950
3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol
CID 114370100
3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol
CID 170764570
1-(dichloromethylsulfanyl)-4-nitrobenzene
CID 21224746
1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
CID 15441022
azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate
CID 159222210
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
1-(4-nitrophenyl)sulfanylpentan-2-amine
CID 64611764
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
ethanol;1-methyl-4-nitrobenzene
CID 91088173
N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 75477336

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol?
The IUPAC name of 3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol (CID 104842206) is 3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol.
What is the SMILES notation for 3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol?
The canonical SMILES for 3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol is CCC(N)C(CO)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol?
The InChIKey is RPXRQEOIWXKSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-10(12)11(7-14)17-9-5-3-8(4-6-9)13(15)16/h3-6,10-11,14H,2,7,12H2,1H3.
What are the key properties of 3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol?
3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol has a molecular weight of 256.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol is sourced from PubChem (CID 104842206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).