N-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine

C9H19NOS — CID 107899273

IUPACN-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine
SMILESC/C=C/CNCCC(C)S(C)=O
InChIInChI=1S/C9H19NOS/c1-4-5-7-10-8-6-9(2)12(3)11/h4-5,9-10H,6-8H2,1-3H3/b5-4+
InChIKeyZAJSVGMNZDWJDX-SNAWJCMRSA-N
MW189.32 g/mol
LogP1.31
Rot. Bonds6

About N-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine

N-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine (PubChem CID 107899273) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine
PubChem CID107899273
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC NameN-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine
SMILESC/C=C/CNCCC(C)S(C)=O
InChIInChI=1S/C9H19NOS/c1-4-5-7-10-8-6-9(2)12(3)11/h4-5,9-10H,6-8H2,1-3H3/b5-4+
InChIKeyZAJSVGMNZDWJDX-SNAWJCMRSA-N
XLogP1.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.31
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
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
3-ethylsulfonyl-N-prop-2-enylpropan-1-amine
CID 65094288
3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine
CID 103096958
3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine
CID 103817606
3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine
CID 103817612

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine (CID 107899273) is N-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine is C/C=C/CNCCC(C)S(C)=O.
What is the InChIKey of N-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine?
The InChIKey is ZAJSVGMNZDWJDX-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H19NOS/c1-4-5-7-10-8-6-9(2)12(3)11/h4-5,9-10H,6-8H2,1-3H3/b5-4+.
What are the key properties of N-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine?
N-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine has a molecular weight of 189.32 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 107899273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).