2,2-dimethyl-3-phenylsulfanylpropanal

C11H14OS — CID 15645098

IUPAC2,2-dimethyl-3-phenylsulfanylpropanal
SMILESCC(C)(C=O)CSc1ccccc1
InChIInChI=1S/C11H14OS/c1-11(2,8-12)9-13-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeySGUHDBYBUCAQLL-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.00
Rot. Bonds4

About 2,2-dimethyl-3-phenylsulfanylpropanal

2,2-dimethyl-3-phenylsulfanylpropanal (PubChem CID 15645098) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenylsulfanylpropanal.

Molecular Properties

Compound Name2,2-dimethyl-3-phenylsulfanylpropanal
PubChem CID15645098
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name2,2-dimethyl-3-phenylsulfanylpropanal
SMILESCC(C)(C=O)CSc1ccccc1
InChIInChI=1S/C11H14OS/c1-11(2,8-12)9-13-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeySGUHDBYBUCAQLL-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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

(2S)-2-phenyl-1-phenylsulfanylpropan-2-ol
CID 138965294
2-chloro-2-methyl-3-phenylsulfanylpropanoic acid
CID 13403526
3,3-dimethyl-4-phenylsulfanylbutan-1-amine
CID 115026624
[2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene
CID 64998586
ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol
CID 143258687
3-(phenylsulfanylmethyl)pentan-3-ol
CID 115919348
[2-methyl-3-phenylsulfanyl-2-(phenylsulfanylmethyl)propyl]-diphenylphosphane
CID 139171150
2-phenyl-2-phenylsulfanylpropanal
CID 11042917
2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile
CID 13441850
ethane;phenylsulfanylmethylsulfanylbenzene
CID 158144370
(2R)-2-chloro-2-methyl-N-phenyl-3-phenylsulfanylpropanamide
CID 40544089
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenylsulfanylpropanal?
The IUPAC name of 2,2-dimethyl-3-phenylsulfanylpropanal (CID 15645098) is 2,2-dimethyl-3-phenylsulfanylpropanal.
What is the SMILES notation for 2,2-dimethyl-3-phenylsulfanylpropanal?
The canonical SMILES for 2,2-dimethyl-3-phenylsulfanylpropanal is CC(C)(C=O)CSc1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-phenylsulfanylpropanal?
The InChIKey is SGUHDBYBUCAQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-11(2,8-12)9-13-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-phenylsulfanylpropanal?
2,2-dimethyl-3-phenylsulfanylpropanal has a molecular weight of 194.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenylsulfanylpropanal is sourced from PubChem (CID 15645098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).