1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene

C17H20S — CID 123851067

IUPAC1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1ccc(C)cc1)SC(=CC)C(C)C
InChIInChI=1S/C17H20S/c1-6-17(13(2)3)18-15(5)9-12-16-10-7-14(4)8-11-16/h6-8,10-11,13H,5H2,1-4H3
InChIKeyFUNORIUJMXFQGB-UHFFFAOYSA-N
MW256.41 g/mol
LogP5.15
Rot. Bonds3

About 1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene

1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene (PubChem CID 123851067) has the molecular formula C17H20S and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene
PubChem CID123851067
Molecular FormulaC17H20S
Molecular Weight256.41 g/mol
Exact Mass256.13
IUPAC Name1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1ccc(C)cc1)SC(=CC)C(C)C
InChIInChI=1S/C17H20S/c1-6-17(13(2)3)18-15(5)9-12-16-10-7-14(4)8-11-16/h6-8,10-11,13H,5H2,1-4H3
InChIKeyFUNORIUJMXFQGB-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.41
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene
CID 88570694
1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene
CID 143070366
1-methyl-4-(1-prop-1-en-2-ylsulfanylprop-1-enyl)benzene
CID 123372265
1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
CID 141357258
1-methyl-4-(3-methylbut-1-ynyl)benzene
CID 12861406
2-methylpropanoic acid;1,4-xylene
CID 142846820
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
methyl 4-(4-methylphenyl)-2-oxobut-3-ynoate
CID 118648351
hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
CID 157266886
1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene
CID 101369756
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
2-(4-methylphenyl)ethyneselenolate
CID 12921639

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene?
The IUPAC name of 1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene (CID 123851067) is 1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene is C=C(C#Cc1ccc(C)cc1)SC(=CC)C(C)C.
What is the InChIKey of 1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene?
The InChIKey is FUNORIUJMXFQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S/c1-6-17(13(2)3)18-15(5)9-12-16-10-7-14(4)8-11-16/h6-8,10-11,13H,5H2,1-4H3.
What are the key properties of 1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene?
1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene has a molecular weight of 256.41 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene is sourced from PubChem (CID 123851067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).