1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol

C6H11F3S3 — CID 166830926

IUPAC1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol
SMILESCC(C)(C)SSC(S)C(F)(F)F
InChIInChI=1S/C6H11F3S3/c1-5(2,3)12-11-4(10)6(7,8)9/h4,10H,1-3H3
InChIKeyVCFROHQULRXBLS-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.98
Rot. Bonds2

About 1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol

1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol (PubChem CID 166830926) has the molecular formula C6H11F3S3 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol.

Molecular Properties

Compound Name1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol
PubChem CID166830926
Molecular FormulaC6H11F3S3
Molecular Weight236.35 g/mol
Exact Mass236.00
IUPAC Name1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol
SMILESCC(C)(C)SSC(S)C(F)(F)F
InChIInChI=1S/C6H11F3S3/c1-5(2,3)12-11-4(10)6(7,8)9/h4,10H,1-3H3
InChIKeyVCFROHQULRXBLS-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane
CID 155048511
(2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane
CID 155048528
(2R)-2-(tert-butyldisulfanyl)-1-chlorobutane
CID 170145730
2-(tert-butyldisulfanyl)-3-methylpentane
CID 170145664
1,2,2,2-tetrafluoroethanethiol
CID 57068914
ethane;1,1,1-trifluoro-2-methylpropane
CID 155727070
3-(tert-butyldisulfanyl)-1,1-dichlorobutane
CID 169030356
1-(tert-butyldisulfanyl)-2-methyl-1-propan-2-yloxypropane
CID 155631207
7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane
CID 170145629
1,1,1-trifluoroethane
CID 91327996
1,1,1-trifluoroethane
CID 9868
2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane
CID 155048538

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol?
The IUPAC name of 1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol (CID 166830926) is 1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol.
What is the SMILES notation for 1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol?
The canonical SMILES for 1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol is CC(C)(C)SSC(S)C(F)(F)F.
What is the InChIKey of 1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol?
The InChIKey is VCFROHQULRXBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3S3/c1-5(2,3)12-11-4(10)6(7,8)9/h4,10H,1-3H3.
What are the key properties of 1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol?
1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol has a molecular weight of 236.35 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butyldisulfanyl)-2,2,2-trifluoroethanethiol is sourced from PubChem (CID 166830926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).