2-phenylsulfanylpentanal

C11H14OS — CID 10921416

IUPAC2-phenylsulfanylpentanal
SMILESCCCC(C=O)Sc1ccccc1
InChIInChI=1S/C11H14OS/c1-2-6-11(9-12)13-10-7-4-3-5-8-10/h3-5,7-9,11H,2,6H2,1H3
InChIKeyFMMYXZLBUJXWKX-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.15
Rot. Bonds5

About 2-phenylsulfanylpentanal

2-phenylsulfanylpentanal (PubChem CID 10921416) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-phenylsulfanylpentanal.

Molecular Properties

Compound Name2-phenylsulfanylpentanal
PubChem CID10921416
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name2-phenylsulfanylpentanal
SMILESCCCC(C=O)Sc1ccccc1
InChIInChI=1S/C11H14OS/c1-2-6-11(9-12)13-10-7-4-3-5-8-10/h3-5,7-9,11H,2,6H2,1H3
InChIKeyFMMYXZLBUJXWKX-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Phenylthio)ethanol
CID 69685
Ethanethioic acid, S-phenyl ester
CID 13630
17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
3-Phenylthiopropan-2-one
CID 247129
S-Phenyl thioisobutyrate
CID 11105960
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
4-(Phenylsulfanyl)butan-2-one
CID 239872
S-phenyl propanethioate
CID 4327889
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylpentanal?
The IUPAC name of 2-phenylsulfanylpentanal (CID 10921416) is 2-phenylsulfanylpentanal.
What is the SMILES notation for 2-phenylsulfanylpentanal?
The canonical SMILES for 2-phenylsulfanylpentanal is CCCC(C=O)Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanylpentanal?
The InChIKey is FMMYXZLBUJXWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-2-6-11(9-12)13-10-7-4-3-5-8-10/h3-5,7-9,11H,2,6H2,1H3.
What are the key properties of 2-phenylsulfanylpentanal?
2-phenylsulfanylpentanal has a molecular weight of 194.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylpentanal is sourced from PubChem (CID 10921416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).