(E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine

C8H17NOS — CID 107899268

IUPAC(E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine
SMILESC/C=C/CNCCCS(C)=O
InChIInChI=1S/C8H17NOS/c1-3-4-6-9-7-5-8-11(2)10/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyOSCPMGVRGQSAGX-ONEGZZNKSA-N
MW175.30 g/mol
LogP0.92
Rot. Bonds6

About (E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine

(E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine (PubChem CID 107899268) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is (E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine
PubChem CID107899268
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name(E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine
SMILESC/C=C/CNCCCS(C)=O
InChIInChI=1S/C8H17NOS/c1-3-4-6-9-7-5-8-11(2)10/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyOSCPMGVRGQSAGX-ONEGZZNKSA-N
XLogP0.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-ethyl-2-fluoro-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfinylpropan-1-amine
CID 152890764
N-ethyl-3-prop-2-enylsulfinylpropan-1-amine
CID 13493121
3-methylsulfonyl-N-prop-2-enylpropan-1-amine
CID 62140502
1-methylsulfanylbutane;N-prop-2-enylpropan-1-amine
CID 141979838
2,5-dihydro-1H-pyrrole;2,5-dihydrothiophene 1-oxide
CID 144266335
2,5-dihydro-1H-pyrrole;2,5-dihydrothiophene 1-oxide;molecular hydrogen
CID 144419630
(E)-N-(3-methylsulfonylpropyl)pent-2-en-1-amine
CID 144566521
N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine
CID 170601600
N-prop-2-enyl-2-propylsulfanylpropan-1-amine
CID 62577543
2-butylsulfanyl-N-prop-2-enylpropan-1-amine
CID 62577844
2-butan-2-ylsulfanyl-N-prop-2-enylpropan-1-amine
CID 62579247
2-(2-methylsulfonylethylsulfanyl)-N-prop-2-enylpropan-1-amine
CID 63660142

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine?
The IUPAC name of (E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine (CID 107899268) is (E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine.
What is the SMILES notation for (E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine?
The canonical SMILES for (E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine is C/C=C/CNCCCS(C)=O.
What is the InChIKey of (E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine?
The InChIKey is OSCPMGVRGQSAGX-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H17NOS/c1-3-4-6-9-7-5-8-11(2)10/h3-4,9H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine?
(E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine has a molecular weight of 175.30 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methylsulfinylpropyl)but-2-en-1-amine is sourced from PubChem (CID 107899268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).