4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene

C18H22O2S2 — CID 118238665

IUPAC4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene
SMILESCC(C)=CCC(c1cc(C)cs1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O2S2/c1-13(2)5-10-18(17-11-15(4)12-21-17)22(19,20)16-8-6-14(3)7-9-16/h5-9,11-12,18H,10H2,1-4H3
InChIKeyQAZGKHIDPVUYSR-UHFFFAOYSA-N
MW334.51 g/mol
LogP5.24
Rot. Bonds5

About 4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene

4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene (PubChem CID 118238665) has the molecular formula C18H22O2S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene.

Molecular Properties

Compound Name4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene
PubChem CID118238665
Molecular FormulaC18H22O2S2
Molecular Weight334.51 g/mol
Exact Mass334.11
IUPAC Name4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene
SMILESCC(C)=CCC(c1cc(C)cs1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O2S2/c1-13(2)5-10-18(17-11-15(4)12-21-17)22(19,20)16-8-6-14(3)7-9-16/h5-9,11-12,18H,10H2,1-4H3
InChIKeyQAZGKHIDPVUYSR-UHFFFAOYSA-N
XLogP5.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one
CID 11258499
1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene
CID 12748555
3-(4-methylphenyl)sulfonyl-3-phenylpropanal
CID 12538999
(5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate
CID 11279388
4-methyl-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193494
N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]methanesulfonamide
CID 18574218
6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
CID 13213644
N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 22584028
4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol
CID 71392567
1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
CID 138985202
2-fluoro-2-(4-methylphenyl)sulfonylethanol
CID 115030535
2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193478

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene?
The IUPAC name of 4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene (CID 118238665) is 4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene.
What is the SMILES notation for 4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene?
The canonical SMILES for 4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene is CC(C)=CCC(c1cc(C)cs1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene?
The InChIKey is QAZGKHIDPVUYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S2/c1-13(2)5-10-18(17-11-15(4)12-21-17)22(19,20)16-8-6-14(3)7-9-16/h5-9,11-12,18H,10H2,1-4H3.
What are the key properties of 4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene?
4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene has a molecular weight of 334.51 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene is sourced from PubChem (CID 118238665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).