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

C17H30S2 — CID 71498426

IUPAC2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanethiol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCS
InChIInChI=1S/C17H30S2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-19-14-12-18/h7,9,11,18H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+
InChIKeyJDYJUJOXUYAFGE-BTMZFSHUSA-N
MW298.56 g/mol
LogP6.07
Rot. Bonds10

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

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanethiol (PubChem CID 71498426) has the molecular formula C17H30S2 and a molecular weight of 298.56 g/mol. Its IUPAC name is 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanethiol.

Molecular Properties

Compound Name2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanethiol
PubChem CID71498426
Molecular FormulaC17H30S2
Molecular Weight298.56 g/mol
Exact Mass298.18
IUPAC Name2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanethiol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCS
InChIInChI=1S/C17H30S2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-19-14-12-18/h7,9,11,18H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+
InChIKeyJDYJUJOXUYAFGE-BTMZFSHUSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.56
LogP ≤ 56.07
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'}, {'alert_name': 'thiol_2', '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]sulfanylethanethiol?
The IUPAC name of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanethiol (CID 71498426) is 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanethiol.
What is the SMILES notation for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanethiol?
The canonical SMILES for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanethiol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCS.
What is the InChIKey of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanethiol?
The InChIKey is JDYJUJOXUYAFGE-BTMZFSHUSA-N. The full InChI is InChI=1S/C17H30S2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-19-14-12-18/h7,9,11,18H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+.
What are the key properties of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanethiol?
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanethiol has a molecular weight of 298.56 g/mol, XLogP of 6.07, 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]sulfanylethanethiol is sourced from PubChem (CID 71498426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).