5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine

C15H27NS2 — CID 15181217

IUPAC5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine
SMILESCC(C)N(CC#CCCC1SCCCS1)C(C)C
InChIInChI=1S/C15H27NS2/c1-13(2)16(14(3)4)10-7-5-6-9-15-17-11-8-12-18-15/h13-15H,6,8-12H2,1-4H3
InChIKeyMNKJJSFZCJWQES-UHFFFAOYSA-N
MW285.52 g/mol
LogP4.09
Rot. Bonds5

About 5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine

5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine (PubChem CID 15181217) has the molecular formula C15H27NS2 and a molecular weight of 285.52 g/mol. Its IUPAC name is 5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine.

Molecular Properties

Compound Name5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine
PubChem CID15181217
Molecular FormulaC15H27NS2
Molecular Weight285.52 g/mol
Exact Mass285.16
IUPAC Name5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine
SMILESCC(C)N(CC#CCCC1SCCCS1)C(C)C
InChIInChI=1S/C15H27NS2/c1-13(2)16(14(3)4)10-7-5-6-9-15-17-11-8-12-18-15/h13-15H,6,8-12H2,1-4H3
InChIKeyMNKJJSFZCJWQES-UHFFFAOYSA-N
XLogP4.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine?
The IUPAC name of 5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine (CID 15181217) is 5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine.
What is the SMILES notation for 5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine?
The canonical SMILES for 5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine is CC(C)N(CC#CCCC1SCCCS1)C(C)C.
What is the InChIKey of 5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine?
The InChIKey is MNKJJSFZCJWQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS2/c1-13(2)16(14(3)4)10-7-5-6-9-15-17-11-8-12-18-15/h13-15H,6,8-12H2,1-4H3.
What are the key properties of 5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine?
5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine has a molecular weight of 285.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine is sourced from PubChem (CID 15181217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).