[(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene

C18H20OS — CID 10803007

IUPAC[(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene
SMILESC/C(=C\CSc1ccccc1)COCc1ccccc1
InChIInChI=1S/C18H20OS/c1-16(12-13-20-18-10-6-3-7-11-18)14-19-15-17-8-4-2-5-9-17/h2-12H,13-15H2,1H3/b16-12+
InChIKeySHGXHUVIMCBTDJ-FOWTUZBSSA-N
MW284.42 g/mol
LogP4.94
Rot. Bonds7

About [(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene

[(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene (PubChem CID 10803007) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is [(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene
PubChem CID10803007
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name[(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene
SMILESC/C(=C\CSc1ccccc1)COCc1ccccc1
InChIInChI=1S/C18H20OS/c1-16(12-13-20-18-10-6-3-7-11-18)14-19-15-17-8-4-2-5-9-17/h2-12H,13-15H2,1H3/b16-12+
InChIKeySHGXHUVIMCBTDJ-FOWTUZBSSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene?
The IUPAC name of [(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene (CID 10803007) is [(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene is C/C(=C\CSc1ccccc1)COCc1ccccc1.
What is the InChIKey of [(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene?
The InChIKey is SHGXHUVIMCBTDJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H20OS/c1-16(12-13-20-18-10-6-3-7-11-18)14-19-15-17-8-4-2-5-9-17/h2-12H,13-15H2,1H3/b16-12+.
What are the key properties of [(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene?
[(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene has a molecular weight of 284.42 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene is sourced from PubChem (CID 10803007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).