1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene

C16H22OS — CID 143158312

IUPAC1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene
SMILESC=C(/C=C(/C)c1cccc(SCC)c1C)OCC
InChIInChI=1S/C16H22OS/c1-6-17-13(4)11-12(3)15-9-8-10-16(14(15)5)18-7-2/h8-11H,4,6-7H2,1-3,5H3/b12-11-
InChIKeyVZKTYZBKRPBSFK-QXMHVHEDSA-N
MW262.42 g/mol
LogP5.06
Rot. Bonds6

About 1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene

1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene (PubChem CID 143158312) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene.

Molecular Properties

Compound Name1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene
PubChem CID143158312
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene
SMILESC=C(/C=C(/C)c1cccc(SCC)c1C)OCC
InChIInChI=1S/C16H22OS/c1-6-17-13(4)11-12(3)15-9-8-10-16(14(15)5)18-7-2/h8-11H,4,6-7H2,1-3,5H3/b12-11-
InChIKeyVZKTYZBKRPBSFK-QXMHVHEDSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene?
The IUPAC name of 1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene (CID 143158312) is 1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene.
What is the SMILES notation for 1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene?
The canonical SMILES for 1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene is C=C(/C=C(/C)c1cccc(SCC)c1C)OCC.
What is the InChIKey of 1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene?
The InChIKey is VZKTYZBKRPBSFK-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H22OS/c1-6-17-13(4)11-12(3)15-9-8-10-16(14(15)5)18-7-2/h8-11H,4,6-7H2,1-3,5H3/b12-11-.
What are the key properties of 1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene?
1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene has a molecular weight of 262.42 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-4-ethoxypenta-2,4-dien-2-yl]-3-ethylsulfanyl-2-methylbenzene is sourced from PubChem (CID 143158312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).