1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine

C16H31NS2 — CID 173474478

IUPAC1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine
SMILESC=CC(NC(C=C)SCCCCC)SCCCCC
InChIInChI=1S/C16H31NS2/c1-5-9-11-13-18-15(7-3)17-16(8-4)19-14-12-10-6-2/h7-8,15-17H,3-6,9-14H2,1-2H3
InChIKeyUPFGRZIXCDGIIE-UHFFFAOYSA-N
MW301.57 g/mol
LogP5.45
Rot. Bonds14

About 1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine

1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine (PubChem CID 173474478) has the molecular formula C16H31NS2 and a molecular weight of 301.57 g/mol. Its IUPAC name is 1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine.

Molecular Properties

Compound Name1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine
PubChem CID173474478
Molecular FormulaC16H31NS2
Molecular Weight301.57 g/mol
Exact Mass301.19
IUPAC Name1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine
SMILESC=CC(NC(C=C)SCCCCC)SCCCCC
InChIInChI=1S/C16H31NS2/c1-5-9-11-13-18-15(7-3)17-16(8-4)19-14-12-10-6-2/h7-8,15-17H,3-6,9-14H2,1-2H3
InChIKeyUPFGRZIXCDGIIE-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine?
The IUPAC name of 1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine (CID 173474478) is 1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine.
What is the SMILES notation for 1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine?
The canonical SMILES for 1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine is C=CC(NC(C=C)SCCCCC)SCCCCC.
What is the InChIKey of 1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine?
The InChIKey is UPFGRZIXCDGIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NS2/c1-5-9-11-13-18-15(7-3)17-16(8-4)19-14-12-10-6-2/h7-8,15-17H,3-6,9-14H2,1-2H3.
What are the key properties of 1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine?
1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine has a molecular weight of 301.57 g/mol, XLogP of 5.45, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylsulfanyl-N-(1-pentylsulfanylprop-2-enyl)prop-2-en-1-amine is sourced from PubChem (CID 173474478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).