1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene

C12H13ClO3S — CID 54914523

IUPAC1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene
SMILESCS(=O)(=O)CCOc1ccccc1C#CCCl
InChIInChI=1S/C12H13ClO3S/c1-17(14,15)10-9-16-12-7-3-2-5-11(12)6-4-8-13/h2-3,5,7H,8-10H2,1H3
InChIKeyTUJDNAGTAMKTKS-UHFFFAOYSA-N
MW272.75 g/mol
LogP1.70
Rot. Bonds4

About 1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene

1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene (PubChem CID 54914523) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene
PubChem CID54914523
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Name1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene
SMILESCS(=O)(=O)CCOc1ccccc1C#CCCl
InChIInChI=1S/C12H13ClO3S/c1-17(14,15)10-9-16-12-7-3-2-5-11(12)6-4-8-13/h2-3,5,7H,8-10H2,1H3
InChIKeyTUJDNAGTAMKTKS-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)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-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 55161773
1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene
CID 54958041
3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol
CID 106728135
2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene
CID 106728247
4-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]pyridine
CID 60891129
1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine
CID 60801318
5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
CID 103012848
2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene
CID 114932781
4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene
CID 63214329
N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 54937034
N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
CID 54936992
2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
CID 60801493

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene (CID 54914523) is 1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene is CS(=O)(=O)CCOc1ccccc1C#CCCl.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene?
The InChIKey is TUJDNAGTAMKTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-17(14,15)10-9-16-12-7-3-2-5-11(12)6-4-8-13/h2-3,5,7H,8-10H2,1H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene?
1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene has a molecular weight of 272.75 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene is sourced from PubChem (CID 54914523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).