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

C17H18OS — CID 13297245

IUPAC[(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene
SMILESC(=C/CSc1ccccc1)\COCc1ccccc1
InChIInChI=1S/C17H18OS/c1-3-9-16(10-4-1)15-18-13-7-8-14-19-17-11-5-2-6-12-17/h1-12H,13-15H2/b8-7+
InChIKeyPKIPXDUCLSGQPZ-BQYQJAHWSA-N
MW270.40 g/mol
LogP4.55
Rot. Bonds7

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

[(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene (PubChem CID 13297245) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is [(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene
PubChem CID13297245
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name[(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene
SMILESC(=C/CSc1ccccc1)\COCc1ccccc1
InChIInChI=1S/C17H18OS/c1-3-9-16(10-4-1)15-18-13-7-8-14-19-17-11-5-2-6-12-17/h1-12H,13-15H2/b8-7+
InChIKeyPKIPXDUCLSGQPZ-BQYQJAHWSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene?
The IUPAC name of [(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene (CID 13297245) is [(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene is C(=C/CSc1ccccc1)\COCc1ccccc1.
What is the InChIKey of [(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene?
The InChIKey is PKIPXDUCLSGQPZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H18OS/c1-3-9-16(10-4-1)15-18-13-7-8-14-19-17-11-5-2-6-12-17/h1-12H,13-15H2/b8-7+.
What are the key properties of [(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene?
[(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene has a molecular weight of 270.40 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene is sourced from PubChem (CID 13297245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).