ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one

C15H25N3O3S — CID 142239607

IUPACethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one
SMILESCC.CCC(=O)C(CSCc1ccccc1[N+](=O)[O-])NNC
InChIInChI=1S/C13H19N3O3S.C2H6/c1-3-13(17)11(15-14-2)9-20-8-10-6-4-5-7-12(10)16(18)19;1-2/h4-7,11,14-15H,3,8-9H2,1-2H3;1-2H3
InChIKeyFVSKYOQRUWNEJS-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.93
Rot. Bonds9

About ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one

ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one (PubChem CID 142239607) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one.

Molecular Properties

Compound Nameethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one
PubChem CID142239607
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Nameethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one
SMILESCC.CCC(=O)C(CSCc1ccccc1[N+](=O)[O-])NNC
InChIInChI=1S/C13H19N3O3S.C2H6/c1-3-13(17)11(15-14-2)9-20-8-10-6-4-5-7-12(10)16(18)19;1-2/h4-7,11,14-15H,3,8-9H2,1-2H3;1-2H3
InChIKeyFVSKYOQRUWNEJS-UHFFFAOYSA-N
XLogP2.93
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
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-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66217252
methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate
CID 66114664
methanol;(2-nitrophenyl)methanol
CID 70046885
2-[(2-nitrophenyl)methylsulfanyl]ethanamine
CID 24697543
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid
CID 151598660
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
CID 91585460
2-(2-nitrophenyl)-N-pentan-3-ylacetamide
CID 884922
4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid
CID 70622735
methyl 2-(2-nitrophenyl)acetate
CID 520464

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one?
The IUPAC name of ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one (CID 142239607) is ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one.
What is the SMILES notation for ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one?
The canonical SMILES for ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one is CC.CCC(=O)C(CSCc1ccccc1[N+](=O)[O-])NNC.
What is the InChIKey of ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one?
The InChIKey is FVSKYOQRUWNEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S.C2H6/c1-3-13(17)11(15-14-2)9-20-8-10-6-4-5-7-12(10)16(18)19;1-2/h4-7,11,14-15H,3,8-9H2,1-2H3;1-2H3.
What are the key properties of ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one?
ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one has a molecular weight of 327.45 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one is sourced from PubChem (CID 142239607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).