N'-(3-methylsulfonylpropyl)ethane-1,2-diamine

C6H16N2O2S — CID 63191634

IUPACN'-(3-methylsulfonylpropyl)ethane-1,2-diamine
SMILESCS(=O)(=O)CCCNCCN
InChIInChI=1S/C6H16N2O2S/c1-11(9,10)6-2-4-8-5-3-7/h8H,2-7H2,1H3
InChIKeyKUVAATBCEPUTJV-UHFFFAOYSA-N
MW180.27 g/mol
LogP-1.03
Rot. Bonds6

About N'-(3-methylsulfonylpropyl)ethane-1,2-diamine

N'-(3-methylsulfonylpropyl)ethane-1,2-diamine (PubChem CID 63191634) has the molecular formula C6H16N2O2S and a molecular weight of 180.27 g/mol. Its IUPAC name is N'-(3-methylsulfonylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-methylsulfonylpropyl)ethane-1,2-diamine
PubChem CID63191634
Molecular FormulaC6H16N2O2S
Molecular Weight180.27 g/mol
Exact Mass180.09
IUPAC NameN'-(3-methylsulfonylpropyl)ethane-1,2-diamine
SMILESCS(=O)(=O)CCCNCCN
InChIInChI=1S/C6H16N2O2S/c1-11(9,10)6-2-4-8-5-3-7/h8H,2-7H2,1H3
InChIKeyKUVAATBCEPUTJV-UHFFFAOYSA-N
XLogP-1.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 5-1.03
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 N'-(3-methylsulfonylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-(3-methylsulfonylpropyl)ethane-1,2-diamine (CID 63191634) is N'-(3-methylsulfonylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-methylsulfonylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-methylsulfonylpropyl)ethane-1,2-diamine is CS(=O)(=O)CCCNCCN.
What is the InChIKey of N'-(3-methylsulfonylpropyl)ethane-1,2-diamine?
The InChIKey is KUVAATBCEPUTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O2S/c1-11(9,10)6-2-4-8-5-3-7/h8H,2-7H2,1H3.
What are the key properties of N'-(3-methylsulfonylpropyl)ethane-1,2-diamine?
N'-(3-methylsulfonylpropyl)ethane-1,2-diamine has a molecular weight of 180.27 g/mol, XLogP of -1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylsulfonylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 63191634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).