3,5-difluorobenzenethiol;methane;dihydrochloride

C7H10Cl2F2S — CID 174757194

IUPAC3,5-difluorobenzenethiol;methane;dihydrochloride
SMILESC.Cl.Cl.Fc1cc(F)cc(S)c1
InChIInChI=1S/C6H4F2S.CH4.2ClH/c7-4-1-5(8)3-6(9)2-4;;;/h1-3,9H;1H4;2*1H
InChIKeyKKIPXSCUARNJBK-UHFFFAOYSA-N
MW235.13 g/mol
LogP3.73
Rot. Bonds

About 3,5-difluorobenzenethiol;methane;dihydrochloride

3,5-difluorobenzenethiol;methane;dihydrochloride (PubChem CID 174757194) has the molecular formula C7H10Cl2F2S and a molecular weight of 235.13 g/mol. Its IUPAC name is 3,5-difluorobenzenethiol;methane;dihydrochloride.

Molecular Properties

Compound Name3,5-difluorobenzenethiol;methane;dihydrochloride
PubChem CID174757194
Molecular FormulaC7H10Cl2F2S
Molecular Weight235.13 g/mol
Exact Mass233.98
IUPAC Name3,5-difluorobenzenethiol;methane;dihydrochloride
SMILESC.Cl.Cl.Fc1cc(F)cc(S)c1
InChIInChI=1S/C6H4F2S.CH4.2ClH/c7-4-1-5(8)3-6(9)2-4;;;/h1-3,9H;1H4;2*1H
InChIKeyKKIPXSCUARNJBK-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.13
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol
CID 19427024
2,4,6-trifluorobenzenethiol;tetrahydrofluoride
CID 173125466
2,4,6-trifluorobenzenethiol;pentahydrofluoride
CID 173024841
1-(disulfanyl)-3,5-difluorobenzene
CID 87425076
ethane;3-fluorobenzenethiol
CID 145424033
1-(disulfanylmethyl)-3,5-difluorobenzene
CID 143472792
1-bromo-1-(3-fluoro-5-sulfanylphenyl)propan-2-one
CID 130773628
3-fluoro-5-pentoxybenzenethiol
CID 91655201
dichloro-(3,5-difluorophenyl)phosphane
CID 22925460
2,6-dichloro-4-fluorobenzenethiol
CID 50998605
bis(3,5-difluorophenyl)phosphinite
CID 22415861
1-chloro-3,5-difluorobenzene
CID 159732874

Frequently Asked Questions

What is the IUPAC name of 3,5-difluorobenzenethiol;methane;dihydrochloride?
The IUPAC name of 3,5-difluorobenzenethiol;methane;dihydrochloride (CID 174757194) is 3,5-difluorobenzenethiol;methane;dihydrochloride.
What is the SMILES notation for 3,5-difluorobenzenethiol;methane;dihydrochloride?
The canonical SMILES for 3,5-difluorobenzenethiol;methane;dihydrochloride is C.Cl.Cl.Fc1cc(F)cc(S)c1.
What is the InChIKey of 3,5-difluorobenzenethiol;methane;dihydrochloride?
The InChIKey is KKIPXSCUARNJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2S.CH4.2ClH/c7-4-1-5(8)3-6(9)2-4;;;/h1-3,9H;1H4;2*1H.
What are the key properties of 3,5-difluorobenzenethiol;methane;dihydrochloride?
3,5-difluorobenzenethiol;methane;dihydrochloride has a molecular weight of 235.13 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluorobenzenethiol;methane;dihydrochloride is sourced from PubChem (CID 174757194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).