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

C12H23NS — CID 80627475

IUPACN-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine
SMILESCCNC(C=C(C)C)C1CCCCS1
InChIInChI=1S/C12H23NS/c1-4-13-11(9-10(2)3)12-7-5-6-8-14-12/h9,11-13H,4-8H2,1-3H3
InChIKeyZHMVPYALPXICFJ-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.22
Rot. Bonds4

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

N-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine (PubChem CID 80627475) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine
PubChem CID80627475
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC NameN-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine
SMILESCCNC(C=C(C)C)C1CCCCS1
InChIInChI=1S/C12H23NS/c1-4-13-11(9-10(2)3)12-7-5-6-8-14-12/h9,11-13H,4-8H2,1-3H3
InChIKeyZHMVPYALPXICFJ-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine?
The IUPAC name of N-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine (CID 80627475) is N-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine?
The canonical SMILES for N-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine is CCNC(C=C(C)C)C1CCCCS1.
What is the InChIKey of N-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine?
The InChIKey is ZHMVPYALPXICFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-4-13-11(9-10(2)3)12-7-5-6-8-14-12/h9,11-13H,4-8H2,1-3H3.
What are the key properties of N-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine?
N-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine has a molecular weight of 213.39 g/mol, XLogP of 3.22, 4 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-(thian-2-yl)but-2-en-1-amine is sourced from PubChem (CID 80627475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).