3-methyl-3-phenylsulfanylbutanal

C11H14OS — CID 11008824

IUPAC3-methyl-3-phenylsulfanylbutanal
SMILESCC(C)(CC=O)Sc1ccccc1
InChIInChI=1S/C11H14OS/c1-11(2,8-9-12)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyHLZKHOYRKCMHSX-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.15
Rot. Bonds4

About 3-methyl-3-phenylsulfanylbutanal

3-methyl-3-phenylsulfanylbutanal (PubChem CID 11008824) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-methyl-3-phenylsulfanylbutanal.

Molecular Properties

Compound Name3-methyl-3-phenylsulfanylbutanal
PubChem CID11008824
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name3-methyl-3-phenylsulfanylbutanal
SMILESCC(C)(CC=O)Sc1ccccc1
InChIInChI=1S/C11H14OS/c1-11(2,8-9-12)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyHLZKHOYRKCMHSX-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

Ethanethioic acid, S-phenyl ester
CID 13630
S-Phenyl thioisobutyrate
CID 11105960
4-(Phenylsulfanyl)butan-2-one
CID 239872
S-phenyl propanethioate
CID 4327889
S-(4-fluorophenyl) thiopivalate
CID 89113248
2-(Phenylsulfanyl)cyclohex-1-ene-1-carbaldehyde
CID 2526121
3-Methyl-1-phenylsulfanyl-butan-2-one
CID 551265
(Phenylsulfanyl)acetaldehyde
CID 579732
2-Butanone, 3-(phenylthio)-
CID 586310
2-Methyl-2-(Phenylsulfanyl)Propanal
CID 2769047
2-Pentanone, 5-(phenylthio)-
CID 10081349
2-(Phenylsulfanyl)octanal
CID 10922545

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-phenylsulfanylbutanal?
The IUPAC name of 3-methyl-3-phenylsulfanylbutanal (CID 11008824) is 3-methyl-3-phenylsulfanylbutanal.
What is the SMILES notation for 3-methyl-3-phenylsulfanylbutanal?
The canonical SMILES for 3-methyl-3-phenylsulfanylbutanal is CC(C)(CC=O)Sc1ccccc1.
What is the InChIKey of 3-methyl-3-phenylsulfanylbutanal?
The InChIKey is HLZKHOYRKCMHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-11(2,8-9-12)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-methyl-3-phenylsulfanylbutanal?
3-methyl-3-phenylsulfanylbutanal has a molecular weight of 194.30 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-phenylsulfanylbutanal is sourced from PubChem (CID 11008824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).