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

C11H21NS — CID 105163025

IUPACN-ethyl-3-methyl-1-(thiolan-3-yl)but-3-en-1-amine
SMILESC=C(C)CC(NCC)C1CCSC1
InChIInChI=1S/C11H21NS/c1-4-12-11(7-9(2)3)10-5-6-13-8-10/h10-12H,2,4-8H2,1,3H3
InChIKeyPUKIFBOAIUDUDC-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.68
Rot. Bonds5

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

N-ethyl-3-methyl-1-(thiolan-3-yl)but-3-en-1-amine (PubChem CID 105163025) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-(thiolan-3-yl)but-3-en-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-(thiolan-3-yl)but-3-en-1-amine
PubChem CID105163025
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC NameN-ethyl-3-methyl-1-(thiolan-3-yl)but-3-en-1-amine
SMILESC=C(C)CC(NCC)C1CCSC1
InChIInChI=1S/C11H21NS/c1-4-12-11(7-9(2)3)10-5-6-13-8-10/h10-12H,2,4-8H2,1,3H3
InChIKeyPUKIFBOAIUDUDC-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

(3S)-N,5-dimethyl-4-methylidene-1-methylsulfanylhexan-3-amine
CID 88936056
N,5-dimethyl-4-methylidene-1-methylsulfanylhexan-3-amine
CID 121420026
7-(3-Methylhexan-2-ylamino)-5-methylideneheptane-1-thiol
CID 131995955
N,3-dimethyl-4-prop-1-en-2-ylthiolan-3-amine
CID 156386873
(4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine
CID 163480983
N,3-dimethyl-4-(3-methyl-2-methylidenebutyl)thiolan-3-amine
CID 163708929
1-[1,3-dimethyl-1-(2,5,6-trimethyl-4-methylsulfanylhept-6-en-3-yl)thiiran-2-yl]-N,2-dimethylpropan-1-amine
CID 174338939
2-Tert-butyl-2-(2-methylprop-2-enyl)-1,3-thiazolidine
CID 15922059
N-ethyl-1-ethylsulfanyl-4-methylidenehexan-2-amine
CID 66038765
1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine
CID 66038999
N-ethyl-4-methylidene-1-propylsulfanylhexan-2-amine
CID 66039002
4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine
CID 66039240

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-(thiolan-3-yl)but-3-en-1-amine?
The IUPAC name of N-ethyl-3-methyl-1-(thiolan-3-yl)but-3-en-1-amine (CID 105163025) is N-ethyl-3-methyl-1-(thiolan-3-yl)but-3-en-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-(thiolan-3-yl)but-3-en-1-amine?
The canonical SMILES for N-ethyl-3-methyl-1-(thiolan-3-yl)but-3-en-1-amine is C=C(C)CC(NCC)C1CCSC1.
What is the InChIKey of N-ethyl-3-methyl-1-(thiolan-3-yl)but-3-en-1-amine?
The InChIKey is PUKIFBOAIUDUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-4-12-11(7-9(2)3)10-5-6-13-8-10/h10-12H,2,4-8H2,1,3H3.
What are the key properties of N-ethyl-3-methyl-1-(thiolan-3-yl)but-3-en-1-amine?
N-ethyl-3-methyl-1-(thiolan-3-yl)but-3-en-1-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-3-methyl-1-(thiolan-3-yl)but-3-en-1-amine is sourced from PubChem (CID 105163025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).