azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate

C14H26N2O4S — CID 159222210

IUPACazane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate
SMILESC.C.CCCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OC.N
InChIInChI=1S/C12H15NO4S.2CH4.H3N/c1-3-4-11(12(14)17-2)18-10-7-5-9(6-8-10)13(15)16;;;/h5-8,11H,3-4H2,1-2H3;2*1H4;1H3
InChIKeyOWZSGSDADHJRFY-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.46
Rot. Bonds6

About azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate

azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate (PubChem CID 159222210) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate.

Molecular Properties

Compound Nameazane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate
PubChem CID159222210
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Nameazane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate
SMILESC.C.CCCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OC.N
InChIInChI=1S/C12H15NO4S.2CH4.H3N/c1-3-4-11(12(14)17-2)18-10-7-5-9(6-8-10)13(15)16;;;/h5-8,11H,3-4H2,1-2H3;2*1H4;1H3
InChIKeyOWZSGSDADHJRFY-UHFFFAOYSA-N
XLogP4.46
TPSA104.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
CID 15441022
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate
CID 79037084
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
ethyl 2-(4-fluorophenyl)sulfanylpentanoate
CID 79004770
methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate
CID 115353228
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304
methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate
CID 64709244
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
1-(4-nitrophenyl)sulfanylpentan-2-amine
CID 64611764
2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 84941999
4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate
CID 134936177

Frequently Asked Questions

What is the IUPAC name of azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate?
The IUPAC name of azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate (CID 159222210) is azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate.
What is the SMILES notation for azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate?
The canonical SMILES for azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate is C.C.CCCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OC.N.
What is the InChIKey of azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate?
The InChIKey is OWZSGSDADHJRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S.2CH4.H3N/c1-3-4-11(12(14)17-2)18-10-7-5-9(6-8-10)13(15)16;;;/h5-8,11H,3-4H2,1-2H3;2*1H4;1H3.
What are the key properties of azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate?
azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate has a molecular weight of 318.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate is sourced from PubChem (CID 159222210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).