1,5-bis(ethylsulfonyl)pentane

C9H20O4S2 — CID 5250018

IUPAC1,5-bis(ethylsulfonyl)pentane
SMILESCCS(=O)(=O)CCCCCS(=O)(=O)CC
InChIInChI=1S/C9H20O4S2/c1-3-14(10,11)8-6-5-7-9-15(12,13)4-2/h3-9H2,1-2H3
InChIKeyIDYSXFOMMWKZLD-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.03
Rot. Bonds8

About 1,5-bis(ethylsulfonyl)pentane

1,5-bis(ethylsulfonyl)pentane (PubChem CID 5250018) has the molecular formula C9H20O4S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1,5-bis(ethylsulfonyl)pentane.

Molecular Properties

Compound Name1,5-bis(ethylsulfonyl)pentane
PubChem CID5250018
Molecular FormulaC9H20O4S2
Molecular Weight256.39 g/mol
Exact Mass256.08
IUPAC Name1,5-bis(ethylsulfonyl)pentane
SMILESCCS(=O)(=O)CCCCCS(=O)(=O)CC
InChIInChI=1S/C9H20O4S2/c1-3-14(10,11)8-6-5-7-9-15(12,13)4-2/h3-9H2,1-2H3
InChIKeyIDYSXFOMMWKZLD-UHFFFAOYSA-N
XLogP1.03
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,5-bis(ethylsulfonyl)pentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,6-bis(ethylsulfonyl)hexane
CID 54565943
1,8-bis(ethylsulfonyl)octane
CID 19033553
1-ethylsulfonylheptane
CID 19089519
5-ethylsulfonylpentan-1-ol
CID 62353355
5-ethylsulfonylpentan-1-amine
CID 54172156
1-octylsulfonylnonane
CID 19089492
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
6-ethylsulfonylhexanal
CID 65097360
octylsulfonylmethanol
CID 71381698
1-ethylsulfonyl-3-iodopropane
CID 65096893
N-tert-butyl-5-ethylsulfonylpentan-1-amine
CID 65097015

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(ethylsulfonyl)pentane?
The IUPAC name of 1,5-bis(ethylsulfonyl)pentane (CID 5250018) is 1,5-bis(ethylsulfonyl)pentane.
What is the SMILES notation for 1,5-bis(ethylsulfonyl)pentane?
The canonical SMILES for 1,5-bis(ethylsulfonyl)pentane is CCS(=O)(=O)CCCCCS(=O)(=O)CC.
What is the InChIKey of 1,5-bis(ethylsulfonyl)pentane?
The InChIKey is IDYSXFOMMWKZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S2/c1-3-14(10,11)8-6-5-7-9-15(12,13)4-2/h3-9H2,1-2H3.
What are the key properties of 1,5-bis(ethylsulfonyl)pentane?
1,5-bis(ethylsulfonyl)pentane has a molecular weight of 256.39 g/mol, XLogP of 1.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(ethylsulfonyl)pentane is sourced from PubChem (CID 5250018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).