(3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

C14H11ClO2S2 — CID 6934120

IUPAC(3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C[C@@H](Sc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C14H11ClO2S2/c15-10-5-7-11(8-6-10)18-13-9-19(16,17)14-4-2-1-3-12(13)14/h1-8,13H,9H2/t13-/m1/s1
InChIKeyQIZPHRDUJPGYIB-CYBMUJFWSA-N
MW310.83 g/mol
LogP3.96
Rot. Bonds2

About (3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

(3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 6934120) has the molecular formula C14H11ClO2S2 and a molecular weight of 310.83 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID6934120
Molecular FormulaC14H11ClO2S2
Molecular Weight310.83 g/mol
Exact Mass309.99
IUPAC Name(3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C[C@@H](Sc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C14H11ClO2S2/c15-10-5-7-11(8-6-10)18-13-9-19(16,17)14-4-2-1-3-12(13)14/h1-8,13H,9H2/t13-/m1/s1
InChIKeyQIZPHRDUJPGYIB-CYBMUJFWSA-N
XLogP3.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Chloro-3-methyl-1H-1-benzothiophene-1,1-dione
CID 736795
p-Chlorobenzyl-p-chlorophenyl sulfone
CID 96162
1-Chloro-4-(1-phenyl-cyclohexanesulfonyl)-benzene
CID 44400752
2-(1-(4-Chlorophenylsulfonyl)-2-methylpropyl)-1,4-difluorobenzene
CID 9906160
2,4-Dichloro-1-[(4-chlorophenyl)sulfonylmethyl]benzene
CID 237765
2-(((4-Chlorophenyl)sulfonyl)methyl)-1,4-difluorobenzene
CID 9901028
1-[(4-Chlorophenyl)sulfonylmethyl]-4-(trifluoromethyl)benzene
CID 2743788
2-chloro-9H-thioxanthene 10,10-dioxide
CID 10611698
2-[1-(4-Chloro-benzenesulfonyl)-ethyl]-1,4-difluoro-benzene
CID 44400904
N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide
CID 2819823
p-Chlorobenzyl-p-chlorophenyl sulfoxide
CID 312171
1-(4-Chlorophenyl)sulfonyl-2-(trifluoromethyl)benzene
CID 2797356

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of (3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 6934120) is (3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)C[C@@H](Sc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is QIZPHRDUJPGYIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H11ClO2S2/c15-10-5-7-11(8-6-10)18-13-9-19(16,17)14-4-2-1-3-12(13)14/h1-8,13H,9H2/t13-/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
(3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 310.83 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 6934120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).