1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol

C10H9F14IS — CID 158646492

IUPAC1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol
SMILESFC(F)(F)C(F)(CCI)C(F)(F)F.FC(F)(F)C(F)(CCS)C(F)(F)F
InChIInChI=1S/C5H4F7I.C5H5F7S/c2*6-3(1-2-13,4(7,8)9)5(10,11)12/h1-2H2;13H,1-2H2
InChIKeyIBAOAEWRCAXMHF-UHFFFAOYSA-N
MW554.12 g/mol
LogP6.78
Rot. Bonds4

About 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol

1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol (PubChem CID 158646492) has the molecular formula C10H9F14IS and a molecular weight of 554.12 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol
PubChem CID158646492
Molecular FormulaC10H9F14IS
Molecular Weight554.12 g/mol
Exact Mass553.92
IUPAC Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol
SMILESFC(F)(F)C(F)(CCI)C(F)(F)F.FC(F)(F)C(F)(CCS)C(F)(F)F
InChIInChI=1S/C5H4F7I.C5H5F7S/c2*6-3(1-2-13,4(7,8)9)5(10,11)12/h1-2H2;13H,1-2H2
InChIKeyIBAOAEWRCAXMHF-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.12
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)pentane
CID 97291082
3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol
CID 54019533
3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol
CID 59721664
7,8,8,8-tetrafluoro-3,7-bis(trifluoromethyl)octane-1-thiol
CID 143638102
(E)-1,1,1,2,9,10,10,10-octafluoro-2,9-bis(trifluoromethyl)dec-5-ene
CID 11133559
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane
CID 2776771
3,3,4,4-tetrafluoro-1-iodohexane
CID 151236559
2,2,3,3-tetrafluoropropane-1-thiol
CID 57236549
1,1,1,2-tetrafluoro-2-(trifluoromethyl)nonane;uranium
CID 147368980
20,21,21,21-tetrafluoro-20-(trifluoromethyl)henicosan-1-amine
CID 155015019
7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-1-ol
CID 2776192
3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid
CID 167700933

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol?
The IUPAC name of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol (CID 158646492) is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol.
What is the SMILES notation for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol?
The canonical SMILES for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol is FC(F)(F)C(F)(CCI)C(F)(F)F.FC(F)(F)C(F)(CCS)C(F)(F)F.
What is the InChIKey of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol?
The InChIKey is IBAOAEWRCAXMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F7I.C5H5F7S/c2*6-3(1-2-13,4(7,8)9)5(10,11)12/h1-2H2;13H,1-2H2.
What are the key properties of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol?
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol has a molecular weight of 554.12 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol is sourced from PubChem (CID 158646492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).