5-ethylsulfinyl-1-nitrohexane

C8H17NO3S — CID 129040651

IUPAC5-ethylsulfinyl-1-nitrohexane
SMILESCCS(=O)C(C)CCCC[N+](=O)[O-]
InChIInChI=1S/C8H17NO3S/c1-3-13(12)8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3
InChIKeyMPRJUDLKNYNSNZ-UHFFFAOYSA-N
MW207.29 g/mol
LogP1.59
Rot. Bonds7

About 5-ethylsulfinyl-1-nitrohexane

5-ethylsulfinyl-1-nitrohexane (PubChem CID 129040651) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 5-ethylsulfinyl-1-nitrohexane.

Molecular Properties

Compound Name5-ethylsulfinyl-1-nitrohexane
PubChem CID129040651
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name5-ethylsulfinyl-1-nitrohexane
SMILESCCS(=O)C(C)CCCC[N+](=O)[O-]
InChIInChI=1S/C8H17NO3S/c1-3-13(12)8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3
InChIKeyMPRJUDLKNYNSNZ-UHFFFAOYSA-N
XLogP1.59
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfinyl-1-nitrohexane?
The IUPAC name of 5-ethylsulfinyl-1-nitrohexane (CID 129040651) is 5-ethylsulfinyl-1-nitrohexane.
What is the SMILES notation for 5-ethylsulfinyl-1-nitrohexane?
The canonical SMILES for 5-ethylsulfinyl-1-nitrohexane is CCS(=O)C(C)CCCC[N+](=O)[O-].
What is the InChIKey of 5-ethylsulfinyl-1-nitrohexane?
The InChIKey is MPRJUDLKNYNSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-3-13(12)8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3.
What are the key properties of 5-ethylsulfinyl-1-nitrohexane?
5-ethylsulfinyl-1-nitrohexane has a molecular weight of 207.29 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfinyl-1-nitrohexane is sourced from PubChem (CID 129040651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).