1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene

C14H18O2S — CID 83927091

IUPAC1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene
SMILESCC#CCCc1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C14H18O2S/c1-4-5-6-7-13-8-10-14(11-9-13)17(15,16)12(2)3/h8-12H,6-7H2,1-3H3
InChIKeyKMELIUQYMAXZIR-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.82
Rot. Bonds4

About 1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene

1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene (PubChem CID 83927091) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene
PubChem CID83927091
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene
SMILESCC#CCCc1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C14H18O2S/c1-4-5-6-7-13-8-10-14(11-9-13)17(15,16)12(2)3/h8-12H,6-7H2,1-3H3
InChIKeyKMELIUQYMAXZIR-UHFFFAOYSA-N
XLogP2.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene 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

1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene
CID 20736315
2-(4-propan-2-ylsulfonylphenyl)ethanol
CID 69406011
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214
N-[2-(4-propan-2-ylsulfonylphenyl)ethyl]methanesulfonamide
CID 110790782
[2-(4-propan-2-ylsulfonylphenyl)ethylamino]methanol
CID 115229349
1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene
CID 83926978
1-[2-(dimethylsulfamoylamino)ethyl]-4-propan-2-ylsulfonylbenzene
CID 110790785
1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea
CID 110776126
1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid
CID 160662121
[(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol
CID 115227962
propan-2-yl 2-(4-propan-2-ylsulfonylphenyl)acetate
CID 82550592
3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120528412

Frequently Asked Questions

What is the IUPAC name of 1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene?
The IUPAC name of 1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene (CID 83927091) is 1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene?
The canonical SMILES for 1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene is CC#CCCc1ccc(S(=O)(=O)C(C)C)cc1.
What is the InChIKey of 1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene?
The InChIKey is KMELIUQYMAXZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-4-5-6-7-13-8-10-14(11-9-13)17(15,16)12(2)3/h8-12H,6-7H2,1-3H3.
What are the key properties of 1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene?
1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene has a molecular weight of 250.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 83927091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).