4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine

C9H21NO2S2 — CID 66233954

IUPAC4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine
SMILESCCS(=O)(=O)CCCSCCC(C)N
InChIInChI=1S/C9H21NO2S2/c1-3-14(11,12)8-4-6-13-7-5-9(2)10/h9H,3-8,10H2,1-2H3
InChIKeyBKSKYWSJLJUWSH-UHFFFAOYSA-N
MW239.41 g/mol
LogP1.28
Rot. Bonds8

About 4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine

4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine (PubChem CID 66233954) has the molecular formula C9H21NO2S2 and a molecular weight of 239.41 g/mol. Its IUPAC name is 4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine
PubChem CID66233954
Molecular FormulaC9H21NO2S2
Molecular Weight239.41 g/mol
Exact Mass239.10
IUPAC Name4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine
SMILESCCS(=O)(=O)CCCSCCC(C)N
InChIInChI=1S/C9H21NO2S2/c1-3-14(11,12)8-4-6-13-7-5-9(2)10/h9H,3-8,10H2,1-2H3
InChIKeyBKSKYWSJLJUWSH-UHFFFAOYSA-N
XLogP1.28
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethylsulfonylethylsulfonyl)butan-2-amine
CID 81195480
1-(3-ethylsulfonylpropylsulfonyl)propan-2-amine
CID 81189453
5-(3-methylbutylsulfanyl)pentan-2-amine
CID 107764237
6-butylsulfanylhexan-2-amine
CID 64611512
4-decylsulfonylbutan-2-amine
CID 81195492
6-ethylsulfonyl-2-methylsulfonylhexan-3-amine
CID 115865472
1-ethylsulfonyl-5-methyloctan-4-amine
CID 115865333
5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile
CID 66233474
2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide
CID 66233957
6-amino-1-ethylsulfonylheptan-4-one
CID 116555907
(1-ethylsulfonyl-5,6-dimethylheptan-4-yl)hydrazine
CID 105310922
4-(2-cyclopropylethylsulfanyl)butan-2-amine
CID 66234186

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine?
The IUPAC name of 4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine (CID 66233954) is 4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine.
What is the SMILES notation for 4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine?
The canonical SMILES for 4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine is CCS(=O)(=O)CCCSCCC(C)N.
What is the InChIKey of 4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine?
The InChIKey is BKSKYWSJLJUWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S2/c1-3-14(11,12)8-4-6-13-7-5-9(2)10/h9H,3-8,10H2,1-2H3.
What are the key properties of 4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine?
4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine has a molecular weight of 239.41 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfonylpropylsulfanyl)butan-2-amine is sourced from PubChem (CID 66233954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).