1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine

C12H23NS — CID 105108605

IUPAC1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)C1(C)CCCS1
InChIInChI=1S/C12H23NS/c1-4-7-11(13-9-5-2)12(3)8-6-10-14-12/h4,11,13H,1,5-10H2,2-3H3
InChIKeyHZIROAPBUJRPLS-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.22
Rot. Bonds6

About 1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine

1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine (PubChem CID 105108605) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine
PubChem CID105108605
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)C1(C)CCCS1
InChIInChI=1S/C12H23NS/c1-4-7-11(13-9-5-2)12(3)8-6-10-14-12/h4,11,13H,1,5-10H2,2-3H3
InChIKeyHZIROAPBUJRPLS-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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-(pent-4-en-1-yl)-1,3-thiazolidine
CID 3058785
2-(Hex-5-en-1-yl)-2-methyl-1,3-thiazolidine
CID 3058791
N-ethyl-2-propyl-2,3-dihydrothiophen-3-amine
CID 54101904
N,2-dipropyl-2,3-dihydrothiophen-3-amine
CID 54478450
N-ethyl-5-prop-2-enylthiolan-3-amine
CID 57017771
2-methyl-N,2-dipropyl-3H-thiophen-3-amine
CID 57027759
N-ethyl-2-methyl-2-propyl-3H-thiophen-3-amine
CID 57262193
N-[(2-methyl-3H-thiophen-2-yl)methyl]propan-2-amine
CID 57284310
2-Pentyl-5,5-bis(prop-2-enyl)-1,3-thiazolidine
CID 69921126
N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine
CID 91535702
3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine
CID 123976331
1-N-[6-[3-methyl-4-(methylamino)thiolan-2-yl]hex-1-en-2-yl]hexane-1,5-diamine;prop-1-ene
CID 141828038

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine (CID 105108605) is 1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine is C=CCC(NCCC)C1(C)CCCS1.
What is the InChIKey of 1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine?
The InChIKey is HZIROAPBUJRPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-4-7-11(13-9-5-2)12(3)8-6-10-14-12/h4,11,13H,1,5-10H2,2-3H3.
What are the key properties of 1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine?
1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine has a molecular weight of 213.39 g/mol, XLogP of 3.22, 6 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)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 105108605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).