1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene

C14H20O2S — CID 83926750

IUPAC1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene
SMILESC=CC(C)Cc1cccc(S(=O)(=O)CCC)c1
InChIInChI=1S/C14H20O2S/c1-4-9-17(15,16)14-8-6-7-13(11-14)10-12(3)5-2/h5-8,11-12H,2,4,9-10H2,1,3H3
InChIKeyMHGGEJQIDNGTTC-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.23
Rot. Bonds6

About 1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene

1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene (PubChem CID 83926750) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene.

Molecular Properties

Compound Name1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene
PubChem CID83926750
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene
SMILESC=CC(C)Cc1cccc(S(=O)(=O)CCC)c1
InChIInChI=1S/C14H20O2S/c1-4-9-17(15,16)14-8-6-7-13(11-14)10-12(3)5-2/h5-8,11-12H,2,4,9-10H2,1,3H3
InChIKeyMHGGEJQIDNGTTC-UHFFFAOYSA-N
XLogP3.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-propylsulfonylphenyl)methanamine
CID 83926717
1-pent-4-en-2-yl-3-propylsulfonylbenzene
CID 83926744
1-[(Z)-hex-4-en-2-yl]-3-propylsulfonylbenzene
CID 83926747
1-but-3-enyl-3-ethylsulfonylbenzene
CID 83926604
2-(3-ethylphenyl)sulfonylethanol
CID 71143156
4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole
CID 112717713
1-butyl-4-(2-methylbut-3-enyl)benzene
CID 83921809
2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine
CID 83926715
3-(2-aminopropyl)benzenesulfonamide
CID 72637077
1-butylsulfonyl-3-propan-2-ylbenzene
CID 126760572
1-[(Z)-non-6-en-4-yl]-3-propylsulfonylbenzene
CID 83926755
[3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine
CID 107752285

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene?
The IUPAC name of 1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene (CID 83926750) is 1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene.
What is the SMILES notation for 1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene?
The canonical SMILES for 1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene is C=CC(C)Cc1cccc(S(=O)(=O)CCC)c1.
What is the InChIKey of 1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene?
The InChIKey is MHGGEJQIDNGTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-4-9-17(15,16)14-8-6-7-13(11-14)10-12(3)5-2/h5-8,11-12H,2,4,9-10H2,1,3H3.
What are the key properties of 1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene?
1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene has a molecular weight of 252.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene is sourced from PubChem (CID 83926750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).