1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene

C13H16O3S — CID 82369094

IUPAC1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene
SMILESC#CCS(=O)(=O)CCCOc1ccccc1C
InChIInChI=1S/C13H16O3S/c1-3-10-17(14,15)11-6-9-16-13-8-5-4-7-12(13)2/h1,4-5,7-8H,6,9-11H2,2H3
InChIKeyHJGLHHCRDHOVIL-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.81
Rot. Bonds6

About 1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene

1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene (PubChem CID 82369094) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene.

Molecular Properties

Compound Name1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene
PubChem CID82369094
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene
SMILESC#CCS(=O)(=O)CCCOc1ccccc1C
InChIInChI=1S/C13H16O3S/c1-3-10-17(14,15)11-6-9-16-13-8-5-4-7-12(13)2/h1,4-5,7-8H,6,9-11H2,2H3
InChIKeyHJGLHHCRDHOVIL-UHFFFAOYSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine
CID 82180142
N-[2-(2-methylphenoxy)ethyl]prop-2-yn-1-amine
CID 60695074
ethane;1-methyl-2-pentoxybenzene
CID 143283195
1-methyl-2-pentadecoxybenzene
CID 154641785
4-(2-methylphenoxy)butane-1-thiol
CID 2063623
2-(3-butylsulfonylpropoxy)aniline
CID 43615873
11-(2-methylphenoxy)undecan-1-ol
CID 123672662
N-[2-(2-methylphenoxy)ethyl]-3-phenylpropane-1-sulfonamide
CID 113099122
(Z)-6-(2-methylphenoxy)-3-prop-1-en-2-ylhex-2-en-2-amine
CID 177359502
1-[2-(dimethylsulfamoylamino)ethoxy]-2-methylbenzene
CID 47320480
7-(2-methylphenoxy)heptanoic acid
CID 92930643
phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate
CID 52674821

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene?
The IUPAC name of 1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene (CID 82369094) is 1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene.
What is the SMILES notation for 1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene?
The canonical SMILES for 1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene is C#CCS(=O)(=O)CCCOc1ccccc1C.
What is the InChIKey of 1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene?
The InChIKey is HJGLHHCRDHOVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-10-17(14,15)11-6-9-16-13-8-5-4-7-12(13)2/h1,4-5,7-8H,6,9-11H2,2H3.
What are the key properties of 1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene?
1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene has a molecular weight of 252.34 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene is sourced from PubChem (CID 82369094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).