1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine

C13H24N2S — CID 126691301

IUPAC1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine
SMILESC=C/C=C(\CC)CSC(C(C)N)N(C)C=C
InChIInChI=1S/C13H24N2S/c1-6-9-12(7-2)10-16-13(11(4)14)15(5)8-3/h6,8-9,11,13H,1,3,7,10,14H2,2,4-5H3/b12-9+
InChIKeyOAHRRJKBPIOODF-FMIVXFBMSA-N
MW240.42 g/mol
LogP2.99
Rot. Bonds8

About 1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine

1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine (PubChem CID 126691301) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine
PubChem CID126691301
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine
SMILESC=C/C=C(\CC)CSC(C(C)N)N(C)C=C
InChIInChI=1S/C13H24N2S/c1-6-9-12(7-2)10-16-13(11(4)14)15(5)8-3/h6,8-9,11,13H,1,3,7,10,14H2,2,4-5H3/b12-9+
InChIKeyOAHRRJKBPIOODF-FMIVXFBMSA-N
XLogP2.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine?
The IUPAC name of 1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine (CID 126691301) is 1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine is C=C/C=C(\CC)CSC(C(C)N)N(C)C=C.
What is the InChIKey of 1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine?
The InChIKey is OAHRRJKBPIOODF-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H24N2S/c1-6-9-12(7-2)10-16-13(11(4)14)15(5)8-3/h6,8-9,11,13H,1,3,7,10,14H2,2,4-5H3/b12-9+.
What are the key properties of 1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine?
1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine has a molecular weight of 240.42 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethenyl-1-[(2E)-2-ethylpenta-2,4-dienyl]sulfanyl-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 126691301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).