1-(2-methylthiolan-2-yl)but-3-en-1-amine

C9H17NS — CID 105108146

IUPAC1-(2-methylthiolan-2-yl)but-3-en-1-amine
SMILESC=CCC(N)C1(C)CCCS1
InChIInChI=1S/C9H17NS/c1-3-5-8(10)9(2)6-4-7-11-9/h3,8H,1,4-7,10H2,2H3
InChIKeyJVYRENJXVAEOKZ-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.18
Rot. Bonds3

About 1-(2-methylthiolan-2-yl)but-3-en-1-amine

1-(2-methylthiolan-2-yl)but-3-en-1-amine (PubChem CID 105108146) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 1-(2-methylthiolan-2-yl)but-3-en-1-amine.

Molecular Properties

Compound Name1-(2-methylthiolan-2-yl)but-3-en-1-amine
PubChem CID105108146
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name1-(2-methylthiolan-2-yl)but-3-en-1-amine
SMILESC=CCC(N)C1(C)CCCS1
InChIInChI=1S/C9H17NS/c1-3-5-8(10)9(2)6-4-7-11-9/h3,8H,1,4-7,10H2,2H3
InChIKeyJVYRENJXVAEOKZ-UHFFFAOYSA-N
XLogP2.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.18
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

(2-propyl-3H-thiophen-2-yl)methanamine
CID 57030913
(3S)-5-methyl-4-methylidene-1-methylsulfanylheptan-3-amine
CID 88562379
1-(2,3-Dihydrothiophen-3-yl)pentan-3-amine
CID 89073731
(1R)-1-(2,3-dihydrothiophen-2-yl)-2,2-dimethylpropan-1-amine
CID 89098949
1-(2,3-Dihydrothiophen-2-yl)-2,2-dimethylpropan-1-amine
CID 89205434
2-(2-decyl-3H-thiophen-2-yl)ethanamine
CID 122657118
Ethane;2-hex-5-enylthiolan-3-amine
CID 143949679
5-ethyl-4-[(Z)-2-methylsulfanylethenyl]-1-oxothiolan-3-amine
CID 163874396
1-Ethylsulfanylhept-6-en-2-amine
CID 65127696
1-Propylsulfanylhept-6-en-2-amine
CID 65128599
1-Propan-2-ylsulfanylhept-6-en-2-amine
CID 65131350
1-Tert-butylsulfanylhept-6-en-2-amine
CID 65132430

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylthiolan-2-yl)but-3-en-1-amine?
The IUPAC name of 1-(2-methylthiolan-2-yl)but-3-en-1-amine (CID 105108146) is 1-(2-methylthiolan-2-yl)but-3-en-1-amine.
What is the SMILES notation for 1-(2-methylthiolan-2-yl)but-3-en-1-amine?
The canonical SMILES for 1-(2-methylthiolan-2-yl)but-3-en-1-amine is C=CCC(N)C1(C)CCCS1.
What is the InChIKey of 1-(2-methylthiolan-2-yl)but-3-en-1-amine?
The InChIKey is JVYRENJXVAEOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-5-8(10)9(2)6-4-7-11-9/h3,8H,1,4-7,10H2,2H3.
What are the key properties of 1-(2-methylthiolan-2-yl)but-3-en-1-amine?
1-(2-methylthiolan-2-yl)but-3-en-1-amine has a molecular weight of 171.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylthiolan-2-yl)but-3-en-1-amine is sourced from PubChem (CID 105108146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).