1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine

C14H25NS — CID 105181599

IUPAC1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)C1(C)CCCS1
InChIInChI=1S/C14H25NS/c1-4-6-7-9-13(15-11-5-2)14(3)10-8-12-16-14/h13,15H,5,7-12H2,1-3H3
InChIKeyMSZQXGSESKCARG-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.44
Rot. Bonds6

About 1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine

1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine (PubChem CID 105181599) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is 1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine
PubChem CID105181599
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)C1(C)CCCS1
InChIInChI=1S/C14H25NS/c1-4-6-7-9-13(15-11-5-2)14(3)10-8-12-16-14/h13,15H,5,7-12H2,1-3H3
InChIKeyMSZQXGSESKCARG-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine?
The IUPAC name of 1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine (CID 105181599) is 1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine.
What is the SMILES notation for 1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine?
The canonical SMILES for 1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine is CC#CCCC(NCCC)C1(C)CCCS1.
What is the InChIKey of 1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine?
The InChIKey is MSZQXGSESKCARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS/c1-4-6-7-9-13(15-11-5-2)14(3)10-8-12-16-14/h13,15H,5,7-12H2,1-3H3.
What are the key properties of 1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine?
1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine has a molecular weight of 239.43 g/mol, XLogP of 3.44, 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-propylhex-4-yn-1-amine is sourced from PubChem (CID 105181599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).