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

C8H17NS — CID 107907984

IUPACN-(2-methylsulfanylpropyl)but-3-en-2-amine
SMILESC=CC(C)NCC(C)SC
InChIInChI=1S/C8H17NS/c1-5-7(2)9-6-8(3)10-4/h5,7-9H,1,6H2,2-4H3
InChIKeyMHYDVADFJNVSFE-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.90
Rot. Bonds5

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

N-(2-methylsulfanylpropyl)but-3-en-2-amine (PubChem CID 107907984) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is N-(2-methylsulfanylpropyl)but-3-en-2-amine.

Molecular Properties

Compound NameN-(2-methylsulfanylpropyl)but-3-en-2-amine
PubChem CID107907984
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC NameN-(2-methylsulfanylpropyl)but-3-en-2-amine
SMILESC=CC(C)NCC(C)SC
InChIInChI=1S/C8H17NS/c1-5-7(2)9-6-8(3)10-4/h5,7-9H,1,6H2,2-4H3
InChIKeyMHYDVADFJNVSFE-UHFFFAOYSA-N
XLogP1.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-en-2-yl-2-methylpropan-1-amine
CID 115876759
1-(but-3-en-2-ylamino)-3-ethylpentan-2-ol
CID 106285355
1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106246962
(Z)-N-[(2S)-but-3-en-2-yl]-2,7-dimethyloct-5-en-1-amine
CID 174102743
methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate
CID 103264917
1-(but-3-en-2-ylamino)-3-cyclopentylpropan-2-ol
CID 103158328
N-(3,3-difluoropropyl)but-3-en-2-amine
CID 130679907
N-[(2,2,3,3-tetramethylcyclopropyl)methyl]but-3-en-2-amine
CID 107907254
ethyl 4-(but-3-en-2-ylamino)-3-hydroxybutanoate
CID 103264908
2-methylsulfanyl-N-propylpropan-1-amine
CID 62581187
N'-but-3-en-2-yl-N,N-diethyl-1-phenylethane-1,2-diamine
CID 107906481
N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylsulfanylpropan-1-amine
CID 115895631

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylpropyl)but-3-en-2-amine?
The IUPAC name of N-(2-methylsulfanylpropyl)but-3-en-2-amine (CID 107907984) is N-(2-methylsulfanylpropyl)but-3-en-2-amine.
What is the SMILES notation for N-(2-methylsulfanylpropyl)but-3-en-2-amine?
The canonical SMILES for N-(2-methylsulfanylpropyl)but-3-en-2-amine is C=CC(C)NCC(C)SC.
What is the InChIKey of N-(2-methylsulfanylpropyl)but-3-en-2-amine?
The InChIKey is MHYDVADFJNVSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-5-7(2)9-6-8(3)10-4/h5,7-9H,1,6H2,2-4H3.
What are the key properties of N-(2-methylsulfanylpropyl)but-3-en-2-amine?
N-(2-methylsulfanylpropyl)but-3-en-2-amine has a molecular weight of 159.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylpropyl)but-3-en-2-amine is sourced from PubChem (CID 107907984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).