7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane

C18H35F3S2 — CID 155048637

IUPAC7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane
SMILESCCCCCCC(CCCCCC)[C@@H](CC(F)(F)F)SSCC
InChIInChI=1S/C18H35F3S2/c1-4-7-9-11-13-16(14-12-10-8-5-2)17(23-22-6-3)15-18(19,20)21/h16-17H,4-15H2,1-3H3/t17-/m1/s1
InChIKeyNOVJOFKUQCLEOU-QGZVFWFLSA-N
MW372.61 g/mol
LogP8.27
Rot. Bonds15

About 7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane

7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane (PubChem CID 155048637) has the molecular formula C18H35F3S2 and a molecular weight of 372.61 g/mol. Its IUPAC name is 7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane.

Molecular Properties

Compound Name7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane
PubChem CID155048637
Molecular FormulaC18H35F3S2
Molecular Weight372.61 g/mol
Exact Mass372.21
IUPAC Name7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane
SMILESCCCCCCC(CCCCCC)[C@@H](CC(F)(F)F)SSCC
InChIInChI=1S/C18H35F3S2/c1-4-7-9-11-13-16(14-12-10-8-5-2)17(23-22-6-3)15-18(19,20)21/h16-17H,4-15H2,1-3H3/t17-/m1/s1
InChIKeyNOVJOFKUQCLEOU-QGZVFWFLSA-N
XLogP8.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.61
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane
CID 170145629
1,1,1-trifluorododecan-3-ol
CID 62606550
7,8-dihexylicosane
CID 21490611
9,10-dioctylhexacosane
CID 21470284
7-(1,1,1-trifluoropropan-2-yl)tetradecane
CID 155261699
6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 155048515
7-[(1R)-1-(propan-2-yldisulfanyl)propyl]tridecane
CID 166997699
8-propan-2-ylpentadecane
CID 153475308
6-propan-2-yltridecane
CID 123704479
8,9-dibutylhexadecane
CID 530025
6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 170145623
6-[(1R)-3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 170145624

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane?
The IUPAC name of 7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane (CID 155048637) is 7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane.
What is the SMILES notation for 7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane?
The canonical SMILES for 7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane is CCCCCCC(CCCCCC)[C@@H](CC(F)(F)F)SSCC.
What is the InChIKey of 7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane?
The InChIKey is NOVJOFKUQCLEOU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H35F3S2/c1-4-7-9-11-13-16(14-12-10-8-5-2)17(23-22-6-3)15-18(19,20)21/h16-17H,4-15H2,1-3H3/t17-/m1/s1.
What are the key properties of 7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane?
7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane has a molecular weight of 372.61 g/mol, XLogP of 8.27, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane is sourced from PubChem (CID 155048637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).