4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine

C10H19N3OS — CID 81194475

IUPAC4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine
SMILESCC(N)CCS(=O)CCCn1ccnc1
InChIInChI=1S/C10H19N3OS/c1-10(11)3-8-15(14)7-2-5-13-6-4-12-9-13/h4,6,9-10H,2-3,5,7-8,11H2,1H3
InChIKeyVXOCNTHICGVXGS-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.76
Rot. Bonds7

About 4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine

4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine (PubChem CID 81194475) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine
PubChem CID81194475
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine
SMILESCC(N)CCS(=O)CCCn1ccnc1
InChIInChI=1S/C10H19N3OS/c1-10(11)3-8-15(14)7-2-5-13-6-4-12-9-13/h4,6,9-10H,2-3,5,7-8,11H2,1H3
InChIKeyVXOCNTHICGVXGS-UHFFFAOYSA-N
XLogP0.76
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine
CID 66234833
1-(8-methylsulfinyloctyl)imidazole
CID 12870534
methyl 2-amino-4-imidazol-1-ylbutanoate
CID 63041628
1-(7-methyloctyl)imidazole
CID 59001100
6-imidazol-1-yl-3-methylhexan-1-ol
CID 144712002
ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
CID 70551374
1-(5-imidazol-1-ylpentan-2-yl)imidazole
CID 174937181
1-(3,6-dimethylheptyl)imidazole
CID 143241697
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
1-[4-(benzenesulfinyl)butyl]imidazole
CID 58580469
carbonic acid;1-(3-methylpentyl)imidazole
CID 175400753
3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 19864194

Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine?
The IUPAC name of 4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine (CID 81194475) is 4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine.
What is the SMILES notation for 4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine?
The canonical SMILES for 4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine is CC(N)CCS(=O)CCCn1ccnc1.
What is the InChIKey of 4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine?
The InChIKey is VXOCNTHICGVXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-10(11)3-8-15(14)7-2-5-13-6-4-12-9-13/h4,6,9-10H,2-3,5,7-8,11H2,1H3.
What are the key properties of 4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine?
4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine has a molecular weight of 229.35 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine is sourced from PubChem (CID 81194475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).