1-(3-chloro-4-fluorophenyl)sulfonylethanethiol

C8H8ClFO2S2 — CID 147177623

IUPAC1-(3-chloro-4-fluorophenyl)sulfonylethanethiol
SMILESCC(S)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H8ClFO2S2/c1-5(13)14(11,12)6-2-3-8(10)7(9)4-6/h2-5,13H,1H3
InChIKeyBYYLOOQDOGLYRC-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.53
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)sulfonylethanethiol

1-(3-chloro-4-fluorophenyl)sulfonylethanethiol (PubChem CID 147177623) has the molecular formula C8H8ClFO2S2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonylethanethiol.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonylethanethiol
PubChem CID147177623
Molecular FormulaC8H8ClFO2S2
Molecular Weight254.74 g/mol
Exact Mass253.96
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonylethanethiol
SMILESCC(S)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H8ClFO2S2/c1-5(13)14(11,12)6-2-3-8(10)7(9)4-6/h2-5,13H,1H3
InChIKeyBYYLOOQDOGLYRC-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-fluorophenyl)sulfonyl-N-methylbutan-2-amine
CID 64673551
2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile
CID 55208345
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699
3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776
2-(3-chloro-4-fluorophenyl)sulfonyl-N-cyclopropylpropanamide
CID 47218027
3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile
CID 64690807
3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide
CID 97061579
3-chloro-4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43502351
4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid
CID 64695885
(2S,3R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 93302578
3-chloro-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 5184702
1-(3-chloro-4-fluorophenyl)sulfonylbutan-2-amine
CID 64673553

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonylethanethiol?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonylethanethiol (CID 147177623) is 1-(3-chloro-4-fluorophenyl)sulfonylethanethiol.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonylethanethiol?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonylethanethiol is CC(S)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonylethanethiol?
The InChIKey is BYYLOOQDOGLYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO2S2/c1-5(13)14(11,12)6-2-3-8(10)7(9)4-6/h2-5,13H,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonylethanethiol?
1-(3-chloro-4-fluorophenyl)sulfonylethanethiol has a molecular weight of 254.74 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonylethanethiol is sourced from PubChem (CID 147177623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).