1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene

C14H18S — CID 142266398

IUPAC1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene
SMILESC=C/C(=C\SC)c1ccc(CCC)cc1
InChIInChI=1S/C14H18S/c1-4-6-12-7-9-14(10-8-12)13(5-2)11-15-3/h5,7-11H,2,4,6H2,1,3H3/b13-11+
InChIKeyWOZGMYFCYNXUGB-ACCUITESSA-N
MW218.36 g/mol
LogP4.53
Rot. Bonds5

About 1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene

1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene (PubChem CID 142266398) has the molecular formula C14H18S and a molecular weight of 218.36 g/mol. Its IUPAC name is 1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene.

Molecular Properties

Compound Name1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene
PubChem CID142266398
Molecular FormulaC14H18S
Molecular Weight218.36 g/mol
Exact Mass218.11
IUPAC Name1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene
SMILESC=C/C(=C\SC)c1ccc(CCC)cc1
InChIInChI=1S/C14H18S/c1-4-6-12-7-9-14(10-8-12)13(5-2)11-15-3/h5,7-11H,2,4,6H2,1,3H3/b13-11+
InChIKeyWOZGMYFCYNXUGB-ACCUITESSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene
CID 143483405
1-[(2E,4Z)-4-methylhepta-2,4,6-trien-2-yl]-4-propylbenzene
CID 143872208
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
1-prop-1-en-2-yl-4-[(4-propylphenyl)methyl]benzene
CID 153374408
2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole
CID 167185306
N-[(Z)-1-(4-ethylphenyl)-2-methylsulfanylethenyl]methanimine
CID 143127399
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
ethane;4-propylbenzoic acid
CID 91047964
1-hex-1-en-2-yl-4-propylbenzene
CID 22166244
1-(4-propylphenyl)prop-2-en-1-ol
CID 83635929
formaldehyde;1-(4-propylphenyl)butan-1-one
CID 143969560
(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate
CID 58987380

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene?
The IUPAC name of 1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene (CID 142266398) is 1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene.
What is the SMILES notation for 1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene?
The canonical SMILES for 1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene is C=C/C(=C\SC)c1ccc(CCC)cc1.
What is the InChIKey of 1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene?
The InChIKey is WOZGMYFCYNXUGB-ACCUITESSA-N. The full InChI is InChI=1S/C14H18S/c1-4-6-12-7-9-14(10-8-12)13(5-2)11-15-3/h5,7-11H,2,4,6H2,1,3H3/b13-11+.
What are the key properties of 1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene?
1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene has a molecular weight of 218.36 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene is sourced from PubChem (CID 142266398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).