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

C17H28F2OS — CID 71498466

IUPAC2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(F)(F)CO
InChIInChI=1S/C17H28F2OS/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-21-17(18,19)13-20/h7,9,11,20H,5-6,8,10,12-13H2,1-4H3/b15-9+,16-11+
InChIKeyNJICZKNETDTFNP-XGGJEREUSA-N
MW318.47 g/mol
LogP5.72
Rot. Bonds10

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

2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol (PubChem CID 71498466) has the molecular formula C17H28F2OS and a molecular weight of 318.47 g/mol. Its IUPAC name is 2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol.

Molecular Properties

Compound Name2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol
PubChem CID71498466
Molecular FormulaC17H28F2OS
Molecular Weight318.47 g/mol
Exact Mass318.18
IUPAC Name2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(F)(F)CO
InChIInChI=1S/C17H28F2OS/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-21-17(18,19)13-20/h7,9,11,20H,5-6,8,10,12-13H2,1-4H3/b15-9+,16-11+
InChIKeyNJICZKNETDTFNP-XGGJEREUSA-N
XLogP5.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.47
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol?
The IUPAC name of 2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol (CID 71498466) is 2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol.
What is the SMILES notation for 2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol?
The canonical SMILES for 2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol?
The InChIKey is NJICZKNETDTFNP-XGGJEREUSA-N. The full InChI is InChI=1S/C17H28F2OS/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-21-17(18,19)13-20/h7,9,11,20H,5-6,8,10,12-13H2,1-4H3/b15-9+,16-11+.
What are the key properties of 2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol?
2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol has a molecular weight of 318.47 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol is sourced from PubChem (CID 71498466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).