(6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol

C13H14ClFO2S2 — CID 161332842

IUPAC(6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol
SMILESO=S(=O)(Cc1ccc(F)cc1Cl)[C@@H]1CCCC=C1S
InChIInChI=1S/C13H14ClFO2S2/c14-11-7-10(15)6-5-9(11)8-19(16,17)13-4-2-1-3-12(13)18/h3,5-7,13,18H,1-2,4,8H2/t13-/m1/s1
InChIKeyVLQMJHZITWZMQP-CYBMUJFWSA-N
MW320.84 g/mol
LogP3.76
Rot. Bonds3

About (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol

(6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol (PubChem CID 161332842) has the molecular formula C13H14ClFO2S2 and a molecular weight of 320.84 g/mol. Its IUPAC name is (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol.

Molecular Properties

Compound Name(6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol
PubChem CID161332842
Molecular FormulaC13H14ClFO2S2
Molecular Weight320.84 g/mol
Exact Mass320.01
IUPAC Name(6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol
SMILESO=S(=O)(Cc1ccc(F)cc1Cl)[C@@H]1CCCC=C1S
InChIInChI=1S/C13H14ClFO2S2/c14-11-7-10(15)6-5-9(11)8-19(16,17)13-4-2-1-3-12(13)18/h3,5-7,13,18H,1-2,4,8H2/t13-/m1/s1
InChIKeyVLQMJHZITWZMQP-CYBMUJFWSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 53.76
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

ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate
CID 161172356
2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride
CID 159873600
N-[(2-chloro-4-fluorophenyl)methyl]cyclohexanamine
CID 28565044
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81182884
N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine
CID 115732355
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-cyclohexylpropanamide
CID 51727076
ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate
CID 159394488
ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate
CID 159038816
2-chloro-4-fluoro-1-[2-(4-fluorophenyl)ethenylsulfonylmethyl]benzene
CID 173204022
ethyl (2R,3R)-8-[(2-chloro-4-fluorophenyl)methylsulfonyl]-2,3-bis[(1R)-1-hydroxyethyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 160964538
1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
CID 22204929

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol?
The IUPAC name of (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol (CID 161332842) is (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol.
What is the SMILES notation for (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol?
The canonical SMILES for (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol is O=S(=O)(Cc1ccc(F)cc1Cl)[C@@H]1CCCC=C1S.
What is the InChIKey of (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol?
The InChIKey is VLQMJHZITWZMQP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H14ClFO2S2/c14-11-7-10(15)6-5-9(11)8-19(16,17)13-4-2-1-3-12(13)18/h3,5-7,13,18H,1-2,4,8H2/t13-/m1/s1.
What are the key properties of (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol?
(6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol has a molecular weight of 320.84 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol is sourced from PubChem (CID 161332842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).