2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine

C17H31NS — CID 19802882

IUPAC2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCN
InChIInChI=1S/C17H31NS/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-19-14-12-18/h7,9,11H,5-6,8,10,12-14,18H2,1-4H3/b16-9+,17-11+
InChIKeyYUZCVCCEDSJPQP-BTMZFSHUSA-N
MW281.51 g/mol
LogP5.10
Rot. Bonds10

About 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine (PubChem CID 19802882) has the molecular formula C17H31NS and a molecular weight of 281.51 g/mol. Its IUPAC name is 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine
PubChem CID19802882
Molecular FormulaC17H31NS
Molecular Weight281.51 g/mol
Exact Mass281.22
IUPAC Name2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCN
InChIInChI=1S/C17H31NS/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-19-14-12-18/h7,9,11H,5-6,8,10,12-14,18H2,1-4H3/b16-9+,17-11+
InChIKeyYUZCVCCEDSJPQP-BTMZFSHUSA-N
XLogP5.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine?
The IUPAC name of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine (CID 19802882) is 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine.
What is the SMILES notation for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine?
The canonical SMILES for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCN.
What is the InChIKey of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine?
The InChIKey is YUZCVCCEDSJPQP-BTMZFSHUSA-N. The full InChI is InChI=1S/C17H31NS/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-19-14-12-18/h7,9,11H,5-6,8,10,12-14,18H2,1-4H3/b16-9+,17-11+.
What are the key properties of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine?
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine has a molecular weight of 281.51 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine is sourced from PubChem (CID 19802882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).