1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine

C13H25NS — CID 65136852

IUPAC1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine
SMILESCC#CCC(CSCC(C)C)NCCC
InChIInChI=1S/C13H25NS/c1-5-7-8-13(14-9-6-2)11-15-10-12(3)4/h12-14H,6,8-11H2,1-4H3
InChIKeyGRPNOHAJSDPPCJ-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.16
Rot. Bonds8

About 1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine

1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine (PubChem CID 65136852) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine.

Molecular Properties

Compound Name1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine
PubChem CID65136852
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine
SMILESCC#CCC(CSCC(C)C)NCCC
InChIInChI=1S/C13H25NS/c1-5-7-8-13(14-9-6-2)11-15-10-12(3)4/h12-14H,6,8-11H2,1-4H3
InChIKeyGRPNOHAJSDPPCJ-UHFFFAOYSA-N
XLogP3.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.16
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-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine?
The IUPAC name of 1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine (CID 65136852) is 1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine.
What is the SMILES notation for 1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine?
The canonical SMILES for 1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine is CC#CCC(CSCC(C)C)NCCC.
What is the InChIKey of 1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine?
The InChIKey is GRPNOHAJSDPPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-5-7-8-13(14-9-6-2)11-15-10-12(3)4/h12-14H,6,8-11H2,1-4H3.
What are the key properties of 1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine?
1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine has a molecular weight of 227.42 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylsulfanyl)-N-propylhex-4-yn-2-amine is sourced from PubChem (CID 65136852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).