2-[1-(pentylamino)ethylsulfonyl]ethanol

C9H21NO3S — CID 88520444

IUPAC2-[1-(pentylamino)ethylsulfonyl]ethanol
SMILESCCCCCNC(C)S(=O)(=O)CCO
InChIInChI=1S/C9H21NO3S/c1-3-4-5-6-10-9(2)14(12,13)8-7-11/h9-11H,3-8H2,1-2H3
InChIKeyRGSPSAVOSGZZDC-UHFFFAOYSA-N
MW223.34 g/mol
LogP0.52
Rot. Bonds8

About 2-[1-(pentylamino)ethylsulfonyl]ethanol

2-[1-(pentylamino)ethylsulfonyl]ethanol (PubChem CID 88520444) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-[1-(pentylamino)ethylsulfonyl]ethanol.

Molecular Properties

Compound Name2-[1-(pentylamino)ethylsulfonyl]ethanol
PubChem CID88520444
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name2-[1-(pentylamino)ethylsulfonyl]ethanol
SMILESCCCCCNC(C)S(=O)(=O)CCO
InChIInChI=1S/C9H21NO3S/c1-3-4-5-6-10-9(2)14(12,13)8-7-11/h9-11H,3-8H2,1-2H3
InChIKeyRGSPSAVOSGZZDC-UHFFFAOYSA-N
XLogP0.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(pentylamino)ethylsulfonyl]ethanol?
The IUPAC name of 2-[1-(pentylamino)ethylsulfonyl]ethanol (CID 88520444) is 2-[1-(pentylamino)ethylsulfonyl]ethanol.
What is the SMILES notation for 2-[1-(pentylamino)ethylsulfonyl]ethanol?
The canonical SMILES for 2-[1-(pentylamino)ethylsulfonyl]ethanol is CCCCCNC(C)S(=O)(=O)CCO.
What is the InChIKey of 2-[1-(pentylamino)ethylsulfonyl]ethanol?
The InChIKey is RGSPSAVOSGZZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-3-4-5-6-10-9(2)14(12,13)8-7-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-[1-(pentylamino)ethylsulfonyl]ethanol?
2-[1-(pentylamino)ethylsulfonyl]ethanol has a molecular weight of 223.34 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(pentylamino)ethylsulfonyl]ethanol is sourced from PubChem (CID 88520444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).