6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane

C18H36F2S2 — CID 170145623

IUPAC6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
SMILESCCCCCCC(CCCCC)C(CC(F)F)SSC(C)C
InChIInChI=1S/C18H36F2S2/c1-5-7-9-11-13-16(12-10-8-6-2)17(14-18(19)20)22-21-15(3)4/h15-18H,5-14H2,1-4H3
InChIKeyPXPVWBBSFQFUGS-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.97
Rot. Bonds15

About 6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane

6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane (PubChem CID 170145623) has the molecular formula C18H36F2S2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane.

Molecular Properties

Compound Name6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
PubChem CID170145623
Molecular FormulaC18H36F2S2
Molecular Weight354.62 g/mol
Exact Mass354.22
IUPAC Name6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
SMILESCCCCCCC(CCCCC)C(CC(F)F)SSC(C)C
InChIInChI=1S/C18H36F2S2/c1-5-7-9-11-13-16(12-10-8-6-2)17(14-18(19)20)22-21-15(3)4/h15-18H,5-14H2,1-4H3
InChIKeyPXPVWBBSFQFUGS-UHFFFAOYSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.97
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'}

Analyze 6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1R)-3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 170145624
7-[(1R)-1-(propan-2-yldisulfanyl)propyl]tridecane
CID 166997699
6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 155048515
6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane
CID 155048678
8-[(2S)-4,4-difluorobutan-2-yl]pentadecane
CID 154930347
6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane
CID 155048463
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
6-[(2S)-1-fluoropropan-2-yl]tridecane
CID 154930317
6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane
CID 170145639
3-bromo-1,1-difluorononane
CID 24977728
7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane
CID 170145629

Frequently Asked Questions

What is the IUPAC name of 6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane?
The IUPAC name of 6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane (CID 170145623) is 6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane.
What is the SMILES notation for 6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane?
The canonical SMILES for 6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane is CCCCCCC(CCCCC)C(CC(F)F)SSC(C)C.
What is the InChIKey of 6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane?
The InChIKey is PXPVWBBSFQFUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36F2S2/c1-5-7-9-11-13-16(12-10-8-6-2)17(14-18(19)20)22-21-15(3)4/h15-18H,5-14H2,1-4H3.
What are the key properties of 6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane?
6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane has a molecular weight of 354.62 g/mol, XLogP of 7.97, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane is sourced from PubChem (CID 170145623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).