3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine

C16H29NS2 — CID 123976331

IUPAC3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine
SMILESC=CCCCCC(C)NC1C2SC2C1C(C)SCC
InChIInChI=1S/C16H29NS2/c1-5-7-8-9-10-11(3)17-14-13(12(4)18-6-2)15-16(14)19-15/h5,11-17H,1,6-10H2,2-4H3
InChIKeyWILKVZHOLIVWCA-UHFFFAOYSA-N
MW299.55 g/mol
LogP4.33
Rot. Bonds10

About 3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine

3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine (PubChem CID 123976331) has the molecular formula C16H29NS2 and a molecular weight of 299.55 g/mol. Its IUPAC name is 3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine.

Molecular Properties

Compound Name3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine
PubChem CID123976331
Molecular FormulaC16H29NS2
Molecular Weight299.55 g/mol
Exact Mass299.17
IUPAC Name3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine
SMILESC=CCCCCC(C)NC1C2SC2C1C(C)SCC
InChIInChI=1S/C16H29NS2/c1-5-7-8-9-10-11(3)17-14-13(12(4)18-6-2)15-16(14)19-15/h5,11-17H,1,6-10H2,2-4H3
InChIKeyWILKVZHOLIVWCA-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine with MolForge

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Related Compounds

N-ethyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine
CID 105107992
N-ethyl-1-(thiolan-3-yl)but-3-en-1-amine
CID 105108210
N-propyl-1-(thiolan-3-yl)but-3-en-1-amine
CID 105108240
N-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-amine
CID 105108392
1-(2-methylthiolan-2-yl)-N-propylbut-3-en-1-amine
CID 105108605
N-ethyl-1-(thiolan-3-yl)hex-5-en-1-amine
CID 105153110
N-propyl-1-(thiolan-3-yl)hex-5-en-1-amine
CID 105153120
N-ethyl-1-(2-methylthiolan-2-yl)pent-4-en-1-amine
CID 105153345
N-ethyl-1-(thiolan-3-yl)pent-4-en-1-amine
CID 105153422
N-propyl-1-(thiolan-3-yl)pent-4-en-1-amine
CID 105153429
N-methyl-1-(thiolan-3-yl)pent-4-en-1-amine
CID 105153448
1-(2-methylthiolan-2-yl)-N-propylpent-4-en-1-amine
CID 105153555

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine?
The IUPAC name of 3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine (CID 123976331) is 3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine.
What is the SMILES notation for 3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine?
The canonical SMILES for 3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine is C=CCCCCC(C)NC1C2SC2C1C(C)SCC.
What is the InChIKey of 3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine?
The InChIKey is WILKVZHOLIVWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NS2/c1-5-7-8-9-10-11(3)17-14-13(12(4)18-6-2)15-16(14)19-15/h5,11-17H,1,6-10H2,2-4H3.
What are the key properties of 3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine?
3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine has a molecular weight of 299.55 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine is sourced from PubChem (CID 123976331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).