(E)-3-phenylsulfanyldec-2-enal

C16H22OS — CID 15529409

IUPAC(E)-3-phenylsulfanyldec-2-enal
SMILESCCCCCCC/C(=C\C=O)Sc1ccccc1
InChIInChI=1S/C16H22OS/c1-2-3-4-5-7-12-16(13-14-17)18-15-10-8-6-9-11-15/h6,8-11,13-14H,2-5,7,12H2,1H3/b16-13+
InChIKeyXRBSAVUZOWOKHF-DTQAZKPQSA-N
MW262.42 g/mol
LogP5.22
Rot. Bonds9

About (E)-3-phenylsulfanyldec-2-enal

(E)-3-phenylsulfanyldec-2-enal (PubChem CID 15529409) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is (E)-3-phenylsulfanyldec-2-enal.

Molecular Properties

Compound Name(E)-3-phenylsulfanyldec-2-enal
PubChem CID15529409
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name(E)-3-phenylsulfanyldec-2-enal
SMILESCCCCCCC/C(=C\C=O)Sc1ccccc1
InChIInChI=1S/C16H22OS/c1-2-3-4-5-7-12-16(13-14-17)18-15-10-8-6-9-11-15/h6,8-11,13-14H,2-5,7,12H2,1H3/b16-13+
InChIKeyXRBSAVUZOWOKHF-DTQAZKPQSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.42
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenylsulfanyldec-2-enal?
The IUPAC name of (E)-3-phenylsulfanyldec-2-enal (CID 15529409) is (E)-3-phenylsulfanyldec-2-enal.
What is the SMILES notation for (E)-3-phenylsulfanyldec-2-enal?
The canonical SMILES for (E)-3-phenylsulfanyldec-2-enal is CCCCCCC/C(=C\C=O)Sc1ccccc1.
What is the InChIKey of (E)-3-phenylsulfanyldec-2-enal?
The InChIKey is XRBSAVUZOWOKHF-DTQAZKPQSA-N. The full InChI is InChI=1S/C16H22OS/c1-2-3-4-5-7-12-16(13-14-17)18-15-10-8-6-9-11-15/h6,8-11,13-14H,2-5,7,12H2,1H3/b16-13+.
What are the key properties of (E)-3-phenylsulfanyldec-2-enal?
(E)-3-phenylsulfanyldec-2-enal has a molecular weight of 262.42 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenylsulfanyldec-2-enal is sourced from PubChem (CID 15529409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).