1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene

C17H27ClOS — CID 157358524

IUPAC1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene
SMILESCCc1cc(Cl)ccc1C(CS(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C17H27ClOS/c1-7-13-10-14(18)8-9-15(13)16(12(2)3)11-20(19)17(4,5)6/h8-10,12,16H,7,11H2,1-6H3
InChIKeyVFKGRVAHIRGISL-UHFFFAOYSA-N
MW314.92 g/mol
LogP5.19
Rot. Bonds5

About 1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene

1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene (PubChem CID 157358524) has the molecular formula C17H27ClOS and a molecular weight of 314.92 g/mol. Its IUPAC name is 1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene.

Molecular Properties

Compound Name1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene
PubChem CID157358524
Molecular FormulaC17H27ClOS
Molecular Weight314.92 g/mol
Exact Mass314.15
IUPAC Name1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene
SMILESCCc1cc(Cl)ccc1C(CS(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C17H27ClOS/c1-7-13-10-14(18)8-9-15(13)16(12(2)3)11-20(19)17(4,5)6/h8-10,12,16H,7,11H2,1-6H3
InChIKeyVFKGRVAHIRGISL-UHFFFAOYSA-N
XLogP5.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.92
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(tert-butylsulfinylmethyl)-4-chloroaniline
CID 79582481
(1R)-N-[2-[(R)-tert-butylsulfinyl]ethyl]-1-(4-chlorophenyl)ethanamine
CID 97322563
4-chloro-1-(2,5-dimethylhex-1-en-3-yl)-2-ethylbenzene
CID 143316437
1-[2-[(R)-tert-butylsulfinyl]-1-cyclopropylethyl]-4-chlorobenzene
CID 158293424
(S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 11565570
4-chloro-2-(2,2-dimethylpropyl)-1-methylbenzene
CID 20782922
4-chloro-2-(propan-2-ylsulfinylmethyl)aniline
CID 79583038
1-[(5-chloro-2-fluorophenyl)methylsulfinyl]butan-2-amine
CID 103051950
4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene
CID 19781558
4-chloro-2-ethylbenzenediazonium
CID 88574600
4-chloro-1-ethyl-2-propylbenzene
CID 144500548
4-chloro-2-ethyl-1-(trifluoromethyl)benzene;ethane
CID 144850606

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene?
The IUPAC name of 1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene (CID 157358524) is 1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene.
What is the SMILES notation for 1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene?
The canonical SMILES for 1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene is CCc1cc(Cl)ccc1C(CS(=O)C(C)(C)C)C(C)C.
What is the InChIKey of 1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene?
The InChIKey is VFKGRVAHIRGISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClOS/c1-7-13-10-14(18)8-9-15(13)16(12(2)3)11-20(19)17(4,5)6/h8-10,12,16H,7,11H2,1-6H3.
What are the key properties of 1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene?
1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene has a molecular weight of 314.92 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene is sourced from PubChem (CID 157358524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).