6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane

C18H37FS2 — CID 155048515

IUPAC6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
SMILESCCCCCCC(CCCCC)[C@H](CCF)SSC(C)C
InChIInChI=1S/C18H37FS2/c1-5-7-9-11-13-17(12-10-8-6-2)18(14-15-19)21-20-16(3)4/h16-18H,5-15H2,1-4H3/t17?,18-/m0/s1
InChIKeySRIRUUUOYODEQW-ZVAWYAOSSA-N
MW336.63 g/mol
LogP7.67
Rot. Bonds15

About 6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane

6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane (PubChem CID 155048515) has the molecular formula C18H37FS2 and a molecular weight of 336.63 g/mol. Its IUPAC name is 6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane.

Molecular Properties

Compound Name6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
PubChem CID155048515
Molecular FormulaC18H37FS2
Molecular Weight336.63 g/mol
Exact Mass336.23
IUPAC Name6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
SMILESCCCCCCC(CCCCC)[C@H](CCF)SSC(C)C
InChIInChI=1S/C18H37FS2/c1-5-7-9-11-13-17(12-10-8-6-2)18(14-15-19)21-20-16(3)4/h16-18H,5-15H2,1-4H3/t17?,18-/m0/s1
InChIKeySRIRUUUOYODEQW-ZVAWYAOSSA-N
XLogP7.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.63
LogP ≤ 57.67
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-(propan-2-yldisulfanyl)propyl]tridecane
CID 166997699
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
6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane
CID 155048678
(3R)-1-fluoro-4-methyl-3-(propan-2-yldisulfanyl)pentane
CID 166005107
6-[(2S)-1-fluoropropan-2-yl]tridecane
CID 154930317
7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane
CID 170145629
6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane
CID 155048463
10-ethenyl-11-(2-fluoroethyl)icosane
CID 57074959
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
8-propan-2-ylpentadecane
CID 153475308

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane?
The IUPAC name of 6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane (CID 155048515) is 6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane.
What is the SMILES notation for 6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane?
The canonical SMILES for 6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane is CCCCCCC(CCCCC)[C@H](CCF)SSC(C)C.
What is the InChIKey of 6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane?
The InChIKey is SRIRUUUOYODEQW-ZVAWYAOSSA-N. The full InChI is InChI=1S/C18H37FS2/c1-5-7-9-11-13-17(12-10-8-6-2)18(14-15-19)21-20-16(3)4/h16-18H,5-15H2,1-4H3/t17?,18-/m0/s1.
What are the key properties of 6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane?
6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane has a molecular weight of 336.63 g/mol, XLogP of 7.67, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane is sourced from PubChem (CID 155048515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).