(2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane

C9H19FS2 — CID 155048528

IUPAC(2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane
SMILESCC(C)[C@@H](CF)SSC(C)(C)C
InChIInChI=1S/C9H19FS2/c1-7(2)8(6-10)11-12-9(3,4)5/h7-8H,6H2,1-5H3/t8-/m1/s1
InChIKeyXZRFFMVKJCLSIH-MRVPVSSYSA-N
MW210.38 g/mol
LogP4.16
Rot. Bonds4

About (2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane

(2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane (PubChem CID 155048528) has the molecular formula C9H19FS2 and a molecular weight of 210.38 g/mol. Its IUPAC name is (2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane.

Molecular Properties

Compound Name(2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane
PubChem CID155048528
Molecular FormulaC9H19FS2
Molecular Weight210.38 g/mol
Exact Mass210.09
IUPAC Name(2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane
SMILESCC(C)[C@@H](CF)SSC(C)(C)C
InChIInChI=1S/C9H19FS2/c1-7(2)8(6-10)11-12-9(3,4)5/h7-8H,6H2,1-5H3/t8-/m1/s1
InChIKeyXZRFFMVKJCLSIH-MRVPVSSYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane
CID 170145629
2-(tert-butyldisulfanyl)-3-methylpentane
CID 170145664
3-(tert-butyldisulfanyl)-1,1-dichlorobutane
CID 169030356
1-(tert-butyldisulfanyl)-2-methyl-1-propan-2-yloxypropane
CID 155631207
1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol
CID 166830926
3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane
CID 155048511
(3R)-1-fluoro-4-methyl-3-(methyldisulfanyl)pentane
CID 155048606
(3R)-1-fluoro-4-methyl-3-(propan-2-yldisulfanyl)pentane
CID 166005107
2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane
CID 155048538
(2R)-2-(tert-butyldisulfanyl)-1-chlorobutane
CID 170145730
6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane
CID 175618312
2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane
CID 123486036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane?
The IUPAC name of (2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane (CID 155048528) is (2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane.
What is the SMILES notation for (2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane?
The canonical SMILES for (2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane is CC(C)[C@@H](CF)SSC(C)(C)C.
What is the InChIKey of (2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane?
The InChIKey is XZRFFMVKJCLSIH-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H19FS2/c1-7(2)8(6-10)11-12-9(3,4)5/h7-8H,6H2,1-5H3/t8-/m1/s1.
What are the key properties of (2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane?
(2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane has a molecular weight of 210.38 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane is sourced from PubChem (CID 155048528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).