1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol

C5H5F7S2 — CID 122575833

IUPAC1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol
SMILESCC(S)(C(F)(F)F)C(F)(S)C(F)(F)F
InChIInChI=1S/C5H5F7S2/c1-2(13,4(7,8)9)3(6,14)5(10,11)12/h13-14H,1H3
InChIKeyJMXIFLSFVAOJJY-UHFFFAOYSA-N
MW262.21 g/mol
LogP3.40
Rot. Bonds1

About 1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol

1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol (PubChem CID 122575833) has the molecular formula C5H5F7S2 and a molecular weight of 262.21 g/mol. Its IUPAC name is 1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol.

Molecular Properties

Compound Name1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol
PubChem CID122575833
Molecular FormulaC5H5F7S2
Molecular Weight262.21 g/mol
Exact Mass261.97
IUPAC Name1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol
SMILESCC(S)(C(F)(F)F)C(F)(S)C(F)(F)F
InChIInChI=1S/C5H5F7S2/c1-2(13,4(7,8)9)3(6,14)5(10,11)12/h13-14H,1H3
InChIKeyJMXIFLSFVAOJJY-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 9868
1,1,1-trifluoroethane
CID 91327996
2,2-difluoropropane
CID 160894634
zinc;1,1,1-trifluoro-2-methanidyl-2-methylpropane;bromide
CID 122685008
1,1,2,2,2-pentafluoroethanethiol;silver
CID 175549587
1,1,1-trifluoro-2-methoxy-2-methylpropane
CID 21360384
iodozinc(1+);1,1,1-trifluoro-2-methanidyl-2-methylpropane
CID 153296531
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluorodecane
CID 22600357
ethane;2,2,3,3,4,4,5,5-octafluorohexane
CID 144773774
1,1,1,2-tetrafluoro-2,3,3-trimethylbutane
CID 88943040
azane;2-methylpropane-2-thiol
CID 87874435
1,1,1-trifluoroethane trichloride
CID 159910186

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol?
The IUPAC name of 1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol (CID 122575833) is 1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol.
What is the SMILES notation for 1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol?
The canonical SMILES for 1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol is CC(S)(C(F)(F)F)C(F)(S)C(F)(F)F.
What is the InChIKey of 1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol?
The InChIKey is JMXIFLSFVAOJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F7S2/c1-2(13,4(7,8)9)3(6,14)5(10,11)12/h13-14H,1H3.
What are the key properties of 1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol?
1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol has a molecular weight of 262.21 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,4,4,4-heptafluoro-3-methylbutane-2,3-dithiol is sourced from PubChem (CID 122575833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).