7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane

C19H39FS2 — CID 170145629

IUPAC7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane
SMILESCCCCCCC(CCCCCC)[C@H](CF)SSC(C)(C)C
InChIInChI=1S/C19H39FS2/c1-6-8-10-12-14-17(15-13-11-9-7-2)18(16-20)21-22-19(3,4)5/h17-18H,6-16H2,1-5H3/t18-/m0/s1
InChIKeyAZNBJSQSEBXQNH-SFHVURJKSA-N
MW350.65 g/mol
LogP8.06
Rot. Bonds14

About 7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane

7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane (PubChem CID 170145629) has the molecular formula C19H39FS2 and a molecular weight of 350.65 g/mol. Its IUPAC name is 7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane.

Molecular Properties

Compound Name7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane
PubChem CID170145629
Molecular FormulaC19H39FS2
Molecular Weight350.65 g/mol
Exact Mass350.25
IUPAC Name7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane
SMILESCCCCCCC(CCCCCC)[C@H](CF)SSC(C)(C)C
InChIInChI=1S/C19H39FS2/c1-6-8-10-12-14-17(15-13-11-9-7-2)18(16-20)21-22-19(3,4)5/h17-18H,6-16H2,1-5H3/t18-/m0/s1
InChIKeyAZNBJSQSEBXQNH-SFHVURJKSA-N
XLogP8.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.65
LogP ≤ 58.06
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

6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane
CID 170145639
6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane
CID 155048568
6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 155048515
(2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane
CID 155048528
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane
CID 155048637
6-[(2S)-1-fluoropropan-2-yl]tridecane
CID 154930317
7-[(1R)-1-(propan-2-yldisulfanyl)propyl]tridecane
CID 166997699
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-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane?
The IUPAC name of 7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane (CID 170145629) is 7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane.
What is the SMILES notation for 7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane?
The canonical SMILES for 7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane is CCCCCCC(CCCCCC)[C@H](CF)SSC(C)(C)C.
What is the InChIKey of 7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane?
The InChIKey is AZNBJSQSEBXQNH-SFHVURJKSA-N. The full InChI is InChI=1S/C19H39FS2/c1-6-8-10-12-14-17(15-13-11-9-7-2)18(16-20)21-22-19(3,4)5/h17-18H,6-16H2,1-5H3/t18-/m0/s1.
What are the key properties of 7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane?
7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane has a molecular weight of 350.65 g/mol, XLogP of 8.06, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane is sourced from PubChem (CID 170145629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).