3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine

C9H19NS — CID 106547340

IUPAC3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine
SMILESCSC(C)CNCC=C(C)C
InChIInChI=1S/C9H19NS/c1-8(2)5-6-10-7-9(3)11-4/h5,9-10H,6-7H2,1-4H3
InChIKeyBVUVTGUKJDPBSC-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.29
Rot. Bonds5

About 3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine

3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine (PubChem CID 106547340) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine
PubChem CID106547340
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine
SMILESCSC(C)CNCC=C(C)C
InChIInChI=1S/C9H19NS/c1-8(2)5-6-10-7-9(3)11-4/h5,9-10H,6-7H2,1-4H3
InChIKeyBVUVTGUKJDPBSC-UHFFFAOYSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.29
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

3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
CID 106547002
N-(2-ethylsulfanylethyl)-3-methylbut-2-en-1-amine
CID 60061027
N-(2-ethylsulfanylethyl)-2-methylprop-2-en-1-amine
CID 60061029
2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 60695349
2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63967567
N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine
CID 89177780
N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine
CID 89201405
(E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol
CID 89299757
(E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol
CID 89299758
2-methyl-N-(1-methylsulfanylethyl)prop-2-en-1-amine
CID 123854918
1-(Methylamino)ethanethiol;2-methylbut-2-ene
CID 141779951
1-methylsulfanylbutane;N-prop-2-enylpropan-1-amine
CID 141979838

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine (CID 106547340) is 3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine is CSC(C)CNCC=C(C)C.
What is the InChIKey of 3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine?
The InChIKey is BVUVTGUKJDPBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-8(2)5-6-10-7-9(3)11-4/h5,9-10H,6-7H2,1-4H3.
What are the key properties of 3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine?
3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine has a molecular weight of 173.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine is sourced from PubChem (CID 106547340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).