1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol

C13H20O3S — CID 65148500

IUPAC1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
SMILESCc1ccc(C(O)CCCS(C)(=O)=O)cc1C
InChIInChI=1S/C13H20O3S/c1-10-6-7-12(9-11(10)2)13(14)5-4-8-17(3,15)16/h6-7,9,13-14H,4-5,8H2,1-3H3
InChIKeyIMUAVLZCVPIMHV-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.16
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol

1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol (PubChem CID 65148500) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
PubChem CID65148500
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
SMILESCc1ccc(C(O)CCCS(C)(=O)=O)cc1C
InChIInChI=1S/C13H20O3S/c1-10-6-7-12(9-11(10)2)13(14)5-4-8-17(3,15)16/h6-7,9,13-14H,4-5,8H2,1-3H3
InChIKeyIMUAVLZCVPIMHV-UHFFFAOYSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
CID 65148550
1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780268
1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780257
[1-(3,4-dimethylphenyl)-4-methylsulfonylbutyl]hydrazine
CID 105290819
4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 55160995
1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 115780172
1-(6-methoxynaphthalen-2-yl)-4-methylsulfonylbutan-1-ol
CID 65148541
4-methylsulfonyl-1-(4-phenylphenyl)butan-1-ol
CID 65148469
1-(3,4-dimethylphenyl)-4-methylpentan-1-ol
CID 61100498
1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65147990
1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol
CID 105082550
1-(3,4-dimethylphenyl)hex-5-en-1-ol
CID 115804443

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol (CID 65148500) is 1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol is Cc1ccc(C(O)CCCS(C)(=O)=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol?
The InChIKey is IMUAVLZCVPIMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-10-6-7-12(9-11(10)2)13(14)5-4-8-17(3,15)16/h6-7,9,13-14H,4-5,8H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol?
1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol has a molecular weight of 256.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 65148500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).