2-methylsulfanyl-2-phenylbutanal

C11H14OS — CID 121220248

IUPAC2-methylsulfanyl-2-phenylbutanal
SMILESCCC(C=O)(SC)c1ccccc1
InChIInChI=1S/C11H14OS/c1-3-11(9-12,13-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyRVMPULZWXUCQIV-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.85
Rot. Bonds4

About 2-methylsulfanyl-2-phenylbutanal

2-methylsulfanyl-2-phenylbutanal (PubChem CID 121220248) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-methylsulfanyl-2-phenylbutanal.

Molecular Properties

Compound Name2-methylsulfanyl-2-phenylbutanal
PubChem CID121220248
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name2-methylsulfanyl-2-phenylbutanal
SMILESCCC(C=O)(SC)c1ccccc1
InChIInChI=1S/C11H14OS/c1-3-11(9-12,13-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyRVMPULZWXUCQIV-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2-phenylbutanal?
The IUPAC name of 2-methylsulfanyl-2-phenylbutanal (CID 121220248) is 2-methylsulfanyl-2-phenylbutanal.
What is the SMILES notation for 2-methylsulfanyl-2-phenylbutanal?
The canonical SMILES for 2-methylsulfanyl-2-phenylbutanal is CCC(C=O)(SC)c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-2-phenylbutanal?
The InChIKey is RVMPULZWXUCQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-3-11(9-12,13-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of 2-methylsulfanyl-2-phenylbutanal?
2-methylsulfanyl-2-phenylbutanal has a molecular weight of 194.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2-phenylbutanal is sourced from PubChem (CID 121220248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).