1-butylsulfonyl-3-propan-2-ylbenzene

C13H20O2S — CID 126760572

IUPAC1-butylsulfonyl-3-propan-2-ylbenzene
SMILESCCCCS(=O)(=O)c1cccc(C(C)C)c1
InChIInChI=1S/C13H20O2S/c1-4-5-9-16(14,15)13-8-6-7-12(10-13)11(2)3/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyHWGQHEFNLOVMFX-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.38
Rot. Bonds5

About 1-butylsulfonyl-3-propan-2-ylbenzene

1-butylsulfonyl-3-propan-2-ylbenzene (PubChem CID 126760572) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-butylsulfonyl-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-butylsulfonyl-3-propan-2-ylbenzene
PubChem CID126760572
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-butylsulfonyl-3-propan-2-ylbenzene
SMILESCCCCS(=O)(=O)c1cccc(C(C)C)c1
InChIInChI=1S/C13H20O2S/c1-4-5-9-16(14,15)13-8-6-7-12(10-13)11(2)3/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyHWGQHEFNLOVMFX-UHFFFAOYSA-N
XLogP3.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-propan-2-ylphenyl)sulfonylethanol
CID 90145821
1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665964
ethane;1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665963
ethyl-dimethylidene-(3-propan-2-ylphenyl)-λ6-sulfane
CID 142264931
3-butylsulfonylbenzoic acid
CID 43140519
1-pent-4-en-2-yl-3-propylsulfonylbenzene
CID 83926744
2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid
CID 71655953
2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol
CID 83926687
1-[(Z)-hex-4-en-2-yl]-3-propylsulfonylbenzene
CID 83926747
2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine
CID 83926715
N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
CID 87519043
1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene
CID 22887625

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-3-propan-2-ylbenzene?
The IUPAC name of 1-butylsulfonyl-3-propan-2-ylbenzene (CID 126760572) is 1-butylsulfonyl-3-propan-2-ylbenzene.
What is the SMILES notation for 1-butylsulfonyl-3-propan-2-ylbenzene?
The canonical SMILES for 1-butylsulfonyl-3-propan-2-ylbenzene is CCCCS(=O)(=O)c1cccc(C(C)C)c1.
What is the InChIKey of 1-butylsulfonyl-3-propan-2-ylbenzene?
The InChIKey is HWGQHEFNLOVMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-4-5-9-16(14,15)13-8-6-7-12(10-13)11(2)3/h6-8,10-11H,4-5,9H2,1-3H3.
What are the key properties of 1-butylsulfonyl-3-propan-2-ylbenzene?
1-butylsulfonyl-3-propan-2-ylbenzene has a molecular weight of 240.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-3-propan-2-ylbenzene is sourced from PubChem (CID 126760572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).