N-ethyl-1-(thian-4-yl)but-3-en-2-amine

C11H21NS — CID 105161348

IUPACN-ethyl-1-(thian-4-yl)but-3-en-2-amine
SMILESC=CC(CC1CCSCC1)NCC
InChIInChI=1S/C11H21NS/c1-3-11(12-4-2)9-10-5-7-13-8-6-10/h3,10-12H,1,4-9H2,2H3
InChIKeyKQEWFKKMWCVFDV-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.68
Rot. Bonds5

About N-ethyl-1-(thian-4-yl)but-3-en-2-amine

N-ethyl-1-(thian-4-yl)but-3-en-2-amine (PubChem CID 105161348) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is N-ethyl-1-(thian-4-yl)but-3-en-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(thian-4-yl)but-3-en-2-amine
PubChem CID105161348
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC NameN-ethyl-1-(thian-4-yl)but-3-en-2-amine
SMILESC=CC(CC1CCSCC1)NCC
InChIInChI=1S/C11H21NS/c1-3-11(12-4-2)9-10-5-7-13-8-6-10/h3,10-12H,1,4-9H2,2H3
InChIKeyKQEWFKKMWCVFDV-UHFFFAOYSA-N
XLogP2.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.68
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

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N-ethyl-2-methyl-2-propyl-3H-thiophen-3-amine
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(6S)-2,3,4-trimethyl-5-methylidene-6-(2-methylsulfanylethyl)piperidine
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4-(2,3-Dihydrothiophen-2-yl)piperidine
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(Z)-7-ethylsulfanyl-N,5-dimethylhept-6-en-3-amine
CID 146226420
4-Ethenyl-1-thia-8-azaspiro[4.5]decane
CID 156308721
3-[2-[4-(3-Methylbut-1-en-2-yl)piperidin-1-yl]ethylsulfanyl]but-3-en-2-amine
CID 169885462
2-(3,4-dihydro-2H-thiopyran-3-yl)-1,2,3,6-tetrahydropyridine
CID 173715331
(5R)-4-(1-iodobuta-2,3-dienyl)-2,5,6-trimethyl-1,3-thiazinane
CID 174028334
4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(thian-4-yl)but-3-en-2-amine?
The IUPAC name of N-ethyl-1-(thian-4-yl)but-3-en-2-amine (CID 105161348) is N-ethyl-1-(thian-4-yl)but-3-en-2-amine.
What is the SMILES notation for N-ethyl-1-(thian-4-yl)but-3-en-2-amine?
The canonical SMILES for N-ethyl-1-(thian-4-yl)but-3-en-2-amine is C=CC(CC1CCSCC1)NCC.
What is the InChIKey of N-ethyl-1-(thian-4-yl)but-3-en-2-amine?
The InChIKey is KQEWFKKMWCVFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-3-11(12-4-2)9-10-5-7-13-8-6-10/h3,10-12H,1,4-9H2,2H3.
What are the key properties of N-ethyl-1-(thian-4-yl)but-3-en-2-amine?
N-ethyl-1-(thian-4-yl)but-3-en-2-amine has a molecular weight of 199.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(thian-4-yl)but-3-en-2-amine is sourced from PubChem (CID 105161348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).