2-phenylsulfanyloctanal

C14H20OS — CID 10922545

IUPAC2-phenylsulfanyloctanal
SMILESCCCCCCC(C=O)Sc1ccccc1
InChIInChI=1S/C14H20OS/c1-2-3-4-6-11-14(12-15)16-13-9-7-5-8-10-13/h5,7-10,12,14H,2-4,6,11H2,1H3
InChIKeyHZDYXYWDUJXKRE-UHFFFAOYSA-N
MW236.38 g/mol
LogP4.32
Rot. Bonds8

About 2-phenylsulfanyloctanal

2-phenylsulfanyloctanal (PubChem CID 10922545) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-phenylsulfanyloctanal.

Molecular Properties

Compound Name2-phenylsulfanyloctanal
PubChem CID10922545
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name2-phenylsulfanyloctanal
SMILESCCCCCCC(C=O)Sc1ccccc1
InChIInChI=1S/C14H20OS/c1-2-3-4-6-11-14(12-15)16-13-9-7-5-8-10-13/h5,7-10,12,14H,2-4,6,11H2,1H3
InChIKeyHZDYXYWDUJXKRE-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyloctanal?
The IUPAC name of 2-phenylsulfanyloctanal (CID 10922545) is 2-phenylsulfanyloctanal.
What is the SMILES notation for 2-phenylsulfanyloctanal?
The canonical SMILES for 2-phenylsulfanyloctanal is CCCCCCC(C=O)Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanyloctanal?
The InChIKey is HZDYXYWDUJXKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-2-3-4-6-11-14(12-15)16-13-9-7-5-8-10-13/h5,7-10,12,14H,2-4,6,11H2,1H3.
What are the key properties of 2-phenylsulfanyloctanal?
2-phenylsulfanyloctanal has a molecular weight of 236.38 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyloctanal is sourced from PubChem (CID 10922545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).