1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene

C21H22S — CID 11688106

IUPAC1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene
SMILESC#CCC(CC=C)(CSc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H22S/c1-4-15-21(16-5-2,19-9-7-6-8-10-19)17-22-20-13-11-18(3)12-14-20/h1,5-14H,2,15-17H2,3H3
InChIKeyPDGBWOBSBHCLGF-UHFFFAOYSA-N
MW306.47 g/mol
LogP5.62
Rot. Bonds7

About 1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene

1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene (PubChem CID 11688106) has the molecular formula C21H22S and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene
PubChem CID11688106
Molecular FormulaC21H22S
Molecular Weight306.47 g/mol
Exact Mass306.14
IUPAC Name1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene
SMILESC#CCC(CC=C)(CSc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H22S/c1-4-15-21(16-5-2,19-9-7-6-8-10-19)17-22-20-13-11-18(3)12-14-20/h1,5-14H,2,15-17H2,3H3
InChIKeyPDGBWOBSBHCLGF-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-propylhept-1-en-4-ylbenzene
CID 123221616
1-methyl-4-prop-2-ynylsulfanylbenzene
CID 11030151
3-phenyl-3-prop-2-enylpentane-1,5-diol
CID 173032148
(2S)-2-phenyl-1-phenylsulfanylpropan-2-ol
CID 138965294
2,2-diphenylpent-4-enenitrile
CID 10681154
2-phenyl-2-prop-2-enylpent-4-enenitrile
CID 10442696
1,4-bis(4-prop-2-enylhepta-1,6-dien-4-yl)benzene
CID 12066232
1-methyl-4-(4-tritylsulfanylphenyl)benzene
CID 129276067
1-methyl-4-[2-(4-phenylphenyl)ethylsulfanyl]benzene
CID 162410054
buta-1,3-diene;ethane;1-methyl-4-phenylbenzene
CID 143599647
1-benzylsulfanyl-4-methylbenzene
CID 10940369
1-(4-fluorophenyl)sulfanyl-2-phenylpropan-2-ol
CID 55068428

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene?
The IUPAC name of 1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene (CID 11688106) is 1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene?
The canonical SMILES for 1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene is C#CCC(CC=C)(CSc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene?
The InChIKey is PDGBWOBSBHCLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22S/c1-4-15-21(16-5-2,19-9-7-6-8-10-19)17-22-20-13-11-18(3)12-14-20/h1,5-14H,2,15-17H2,3H3.
What are the key properties of 1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene?
1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene has a molecular weight of 306.47 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene is sourced from PubChem (CID 11688106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).