1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene

C21H26O2S2 — CID 142976619

IUPAC1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene
SMILESC=C/C(=C\C=C(/CC)C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1)SC
InChIInChI=1S/C21H26O2S2/c1-5-16(10-13-18(6-2)24-3)20-8-7-9-21(20)17-11-14-19(15-12-17)25(4,22)23/h6,10-15H,2,5,7-9H2,1,3-4H3/b16-10+,18-13+
InChIKeyGQQMVKJDYGDCPF-VYPRHBPGSA-N
MW374.57 g/mol
LogP5.80
Rot. Bonds7

About 1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene

1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene (PubChem CID 142976619) has the molecular formula C21H26O2S2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene
PubChem CID142976619
Molecular FormulaC21H26O2S2
Molecular Weight374.57 g/mol
Exact Mass374.14
IUPAC Name1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene
SMILESC=C/C(=C\C=C(/CC)C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1)SC
InChIInChI=1S/C21H26O2S2/c1-5-16(10-13-18(6-2)24-3)20-8-7-9-21(20)17-11-14-19(15-12-17)25(4,22)23/h6,10-15H,2,5,7-9H2,1,3-4H3/b16-10+,18-13+
InChIKeyGQQMVKJDYGDCPF-VYPRHBPGSA-N
XLogP5.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917478
2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917259
1,3,5-trifluoro-2-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917374
2-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917520
5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol
CID 142793507
1-methoxy-4-[[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]methyl]benzene
CID 174400263
2-(difluoromethyl)-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917318
1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
CID 142955586
1-fluoro-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917666
2-chloro-3-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917313
6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene
CID 18933916
N,N-diethyl-4-methylsulfonylaniline
CID 145223146

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene (CID 142976619) is 1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene is C=C/C(=C\C=C(/CC)C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1)SC.
What is the InChIKey of 1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene?
The InChIKey is GQQMVKJDYGDCPF-VYPRHBPGSA-N. The full InChI is InChI=1S/C21H26O2S2/c1-5-16(10-13-18(6-2)24-3)20-8-7-9-21(20)17-11-14-19(15-12-17)25(4,22)23/h6,10-15H,2,5,7-9H2,1,3-4H3/b16-10+,18-13+.
What are the key properties of 1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene?
1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene has a molecular weight of 374.57 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3E,5E)-6-methylsulfanylocta-3,5,7-trien-3-yl]cyclopenten-1-yl]-4-methylsulfonylbenzene is sourced from PubChem (CID 142976619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).