(2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol

C17H27FOS2 — CID 101027672

IUPAC(2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(=C(\F)CO)C1SCCS1
InChIInChI=1S/C17H27FOS2/c1-13(2)6-4-7-14(3)8-5-9-15(16(18)12-19)17-20-10-11-21-17/h6,8,17,19H,4-5,7,9-12H2,1-3H3/b14-8+,16-15+
InChIKeyGDMXVOQEFAKPGN-LFKALUBKSA-N
MW330.53 g/mol
LogP5.48
Rot. Bonds8

About (2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol

(2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol (PubChem CID 101027672) has the molecular formula C17H27FOS2 and a molecular weight of 330.53 g/mol. Its IUPAC name is (2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol.

Molecular Properties

Compound Name(2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol
PubChem CID101027672
Molecular FormulaC17H27FOS2
Molecular Weight330.53 g/mol
Exact Mass330.15
IUPAC Name(2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(=C(\F)CO)C1SCCS1
InChIInChI=1S/C17H27FOS2/c1-13(2)6-4-7-14(3)8-5-9-15(16(18)12-19)17-20-10-11-21-17/h6,8,17,19H,4-5,7,9-12H2,1-3H3/b14-8+,16-15+
InChIKeyGDMXVOQEFAKPGN-LFKALUBKSA-N
XLogP5.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol
CID 135048320
(2Z,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol
CID 101027667
(2E,6E)-3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol
CID 88547643
(2E,6E,10E)-3,7,11-trimethyl-12-[2-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol
CID 118040264
3,7-Dimethyl-8-propylsulfanylocta-2,6-dien-1-ol
CID 123680401
3,7,11-Trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol
CID 123991450
(E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol
CID 45258489
3,7,11-Trimethyl-4-(methylsulfanyl)dodeca-2,6,10-trien-1-ol
CID 71397781
(1E)-1-(5-methylthiolan-3-ylidene)propan-2-ol
CID 103971437
(2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol
CID 124645539
(2E,4R,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol
CID 124932675
(E)-2-methyl-3-(2-methylthiolan-2-yl)prop-2-en-1-ol
CID 133673464

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol?
The IUPAC name of (2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol (CID 101027672) is (2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol.
What is the SMILES notation for (2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol?
The canonical SMILES for (2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol is CC(C)=CCC/C(C)=C/CC/C(=C(\F)CO)C1SCCS1.
What is the InChIKey of (2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol?
The InChIKey is GDMXVOQEFAKPGN-LFKALUBKSA-N. The full InChI is InChI=1S/C17H27FOS2/c1-13(2)6-4-7-14(3)8-5-9-15(16(18)12-19)17-20-10-11-21-17/h6,8,17,19H,4-5,7,9-12H2,1-3H3/b14-8+,16-15+.
What are the key properties of (2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol?
(2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol has a molecular weight of 330.53 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol is sourced from PubChem (CID 101027672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).