N-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine

C12H23NS — CID 105162950

IUPACN-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine
SMILESC=C(C)CC(NCC)C1(C)CCCS1
InChIInChI=1S/C12H23NS/c1-5-13-11(9-10(2)3)12(4)7-6-8-14-12/h11,13H,2,5-9H2,1,3-4H3
InChIKeyUTFNDPXLVDCHHD-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.22
Rot. Bonds5

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

N-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine (PubChem CID 105162950) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine
PubChem CID105162950
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC NameN-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine
SMILESC=C(C)CC(NCC)C1(C)CCCS1
InChIInChI=1S/C12H23NS/c1-5-13-11(9-10(2)3)12(4)7-6-8-14-12/h11,13H,2,5-9H2,1,3-4H3
InChIKeyUTFNDPXLVDCHHD-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.22
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-Methyl-2-(3-methylbut-3-en-1-yl)-1,3-thiazolidine
CID 3058781
2-methyl-N,2-dipropyl-3H-thiophen-3-amine
CID 57027759
N-ethyl-2-methyl-2-propyl-3H-thiophen-3-amine
CID 57262193
(3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine
CID 89354545
(2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine
CID 118562801
N,3-dimethyl-4-(3-methyl-2-methylidenebutyl)thiolan-3-amine
CID 163708929
6,6,7-trimethyl-N-(3-methyl-3-methylsulfanylbutan-2-yl)oct-7-en-3-amine
CID 166919209
N-ethenyl-5-hex-5-enyl-4-methylthiolan-3-amine
CID 169898049
2-Tert-butyl-2-(2-methylprop-2-enyl)-1,3-thiazolidine
CID 15922059
(3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine
CID 28620749
(3S)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine
CID 28620752
N-[2-(Cyclohex-1-en-1-yl)ethyl]thiolan-3-amine
CID 43180720

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine?
The IUPAC name of N-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine (CID 105162950) is N-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine?
The canonical SMILES for N-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine is C=C(C)CC(NCC)C1(C)CCCS1.
What is the InChIKey of N-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine?
The InChIKey is UTFNDPXLVDCHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-5-13-11(9-10(2)3)12(4)7-6-8-14-12/h11,13H,2,5-9H2,1,3-4H3.
What are the key properties of N-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine?
N-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine has a molecular weight of 213.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine is sourced from PubChem (CID 105162950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).