4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene

C14H18OS — CID 143483405

IUPAC4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene
SMILESC=C/C(=C\SC)c1cc(CC)ccc1OC
InChIInChI=1S/C14H18OS/c1-5-11-7-8-14(15-3)13(9-11)12(6-2)10-16-4/h6-10H,2,5H2,1,3-4H3/b12-10+
InChIKeyITBKFYLHSOVAGX-ZRDIBKRKSA-N
MW234.36 g/mol
LogP4.15
Rot. Bonds5

About 4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene

4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene (PubChem CID 143483405) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene.

Molecular Properties

Compound Name4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene
PubChem CID143483405
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene
SMILESC=C/C(=C\SC)c1cc(CC)ccc1OC
InChIInChI=1S/C14H18OS/c1-5-11-7-8-14(15-3)13(9-11)12(6-2)10-16-4/h6-10H,2,5H2,1,3-4H3/b12-10+
InChIKeyITBKFYLHSOVAGX-ZRDIBKRKSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 20721149
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CID 82490617
5-ethyl-2-methoxy-N-propan-2-ylbenzamide
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2-chloro-1-(5-ethyl-2-methoxyphenyl)propan-1-one
CID 82267769
3-amino-1-(5-ethyl-2-methoxyphenyl)-2,2-dimethylpropan-1-one
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1-(2-methoxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 82282797
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
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2-(bromomethyl)-4-ethyl-1-methoxybenzene
CID 116932379
1-(5-ethyl-2-methoxyphenyl)-2-(methylamino)butan-1-one
CID 112512244
2-ethyl-4-(5-ethyl-2-methoxyphenyl)-4-oxobutanoic acid
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(5-ethyl-2-methoxyphenyl)-thiophen-2-ylmethanone
CID 58753986

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene?
The IUPAC name of 4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene (CID 143483405) is 4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene.
What is the SMILES notation for 4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene?
The canonical SMILES for 4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene is C=C/C(=C\SC)c1cc(CC)ccc1OC.
What is the InChIKey of 4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene?
The InChIKey is ITBKFYLHSOVAGX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H18OS/c1-5-11-7-8-14(15-3)13(9-11)12(6-2)10-16-4/h6-10H,2,5H2,1,3-4H3/b12-10+.
What are the key properties of 4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene?
4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene has a molecular weight of 234.36 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene is sourced from PubChem (CID 143483405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).