3,7-dimethyl-3-phenylsulfanyloct-6-enal

C16H22OS — CID 23635312

IUPAC3,7-dimethyl-3-phenylsulfanyloct-6-enal
SMILESCC(C)=CCCC(C)(CC=O)Sc1ccccc1
InChIInChI=1S/C16H22OS/c1-14(2)8-7-11-16(3,12-13-17)18-15-9-5-4-6-10-15/h4-6,8-10,13H,7,11-12H2,1-3H3
InChIKeyAJYSTYDCMPNDTG-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.87
Rot. Bonds7

About 3,7-dimethyl-3-phenylsulfanyloct-6-enal

3,7-dimethyl-3-phenylsulfanyloct-6-enal (PubChem CID 23635312) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 3,7-dimethyl-3-phenylsulfanyloct-6-enal.

Molecular Properties

Compound Name3,7-dimethyl-3-phenylsulfanyloct-6-enal
PubChem CID23635312
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name3,7-dimethyl-3-phenylsulfanyloct-6-enal
SMILESCC(C)=CCCC(C)(CC=O)Sc1ccccc1
InChIInChI=1S/C16H22OS/c1-14(2)8-7-11-16(3,12-13-17)18-15-9-5-4-6-10-15/h4-6,8-10,13H,7,11-12H2,1-3H3
InChIKeyAJYSTYDCMPNDTG-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-3-phenylsulfanyloct-6-enal?
The IUPAC name of 3,7-dimethyl-3-phenylsulfanyloct-6-enal (CID 23635312) is 3,7-dimethyl-3-phenylsulfanyloct-6-enal.
What is the SMILES notation for 3,7-dimethyl-3-phenylsulfanyloct-6-enal?
The canonical SMILES for 3,7-dimethyl-3-phenylsulfanyloct-6-enal is CC(C)=CCCC(C)(CC=O)Sc1ccccc1.
What is the InChIKey of 3,7-dimethyl-3-phenylsulfanyloct-6-enal?
The InChIKey is AJYSTYDCMPNDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-14(2)8-7-11-16(3,12-13-17)18-15-9-5-4-6-10-15/h4-6,8-10,13H,7,11-12H2,1-3H3.
What are the key properties of 3,7-dimethyl-3-phenylsulfanyloct-6-enal?
3,7-dimethyl-3-phenylsulfanyloct-6-enal has a molecular weight of 262.42 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3-phenylsulfanyloct-6-enal is sourced from PubChem (CID 23635312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).