2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane

C16H23NO5S — CID 138395464

IUPAC2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane
SMILESCCCCCC1(c2ccc(S(=O)CC)c([N+](=O)[O-])c2)OCCO1
InChIInChI=1S/C16H23NO5S/c1-3-5-6-9-16(21-10-11-22-16)13-7-8-15(23(20)4-2)14(12-13)17(18)19/h7-8,12H,3-6,9-11H2,1-2H3
InChIKeyJGKGZLBGICBLAV-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.50
Rot. Bonds8

About 2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane

2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane (PubChem CID 138395464) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane.

Molecular Properties

Compound Name2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane
PubChem CID138395464
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane
SMILESCCCCCC1(c2ccc(S(=O)CC)c([N+](=O)[O-])c2)OCCO1
InChIInChI=1S/C16H23NO5S/c1-3-5-6-9-16(21-10-11-22-16)13-7-8-15(23(20)4-2)14(12-13)17(18)19/h7-8,12H,3-6,9-11H2,1-2H3
InChIKeyJGKGZLBGICBLAV-UHFFFAOYSA-N
XLogP3.50
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

2,4-dinitro-1-pentylsulfinylbenzene
CID 154197608
2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane
CID 67422667
chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane
CID 143933657
2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid
CID 11915942
4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol
CID 121393023
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
2-ethylsulfinyl-3-nitrothiophene
CID 23273598
1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene
CID 117059527
2-(3-ethylsulfonylphenyl)-2-propyl-1,3-dioxolane
CID 83957461
2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 11536412
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione
CID 71372442

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane?
The IUPAC name of 2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane (CID 138395464) is 2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane.
What is the SMILES notation for 2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane?
The canonical SMILES for 2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane is CCCCCC1(c2ccc(S(=O)CC)c([N+](=O)[O-])c2)OCCO1.
What is the InChIKey of 2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane?
The InChIKey is JGKGZLBGICBLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-3-5-6-9-16(21-10-11-22-16)13-7-8-15(23(20)4-2)14(12-13)17(18)19/h7-8,12H,3-6,9-11H2,1-2H3.
What are the key properties of 2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane?
2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane has a molecular weight of 341.43 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane is sourced from PubChem (CID 138395464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).