3,3-dimethyl-2-phenylsulfanylbutanal

C12H16OS — CID 14090313

IUPAC3,3-dimethyl-2-phenylsulfanylbutanal
SMILESCC(C)(C)C(C=O)Sc1ccccc1
InChIInChI=1S/C12H16OS/c1-12(2,3)11(9-13)14-10-7-5-4-6-8-10/h4-9,11H,1-3H3
InChIKeySKDIUWKJEPIGLH-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.39
Rot. Bonds3

About 3,3-dimethyl-2-phenylsulfanylbutanal

3,3-dimethyl-2-phenylsulfanylbutanal (PubChem CID 14090313) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 3,3-dimethyl-2-phenylsulfanylbutanal.

Molecular Properties

Compound Name3,3-dimethyl-2-phenylsulfanylbutanal
PubChem CID14090313
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name3,3-dimethyl-2-phenylsulfanylbutanal
SMILESCC(C)(C)C(C=O)Sc1ccccc1
InChIInChI=1S/C12H16OS/c1-12(2,3)11(9-13)14-10-7-5-4-6-8-10/h4-9,11H,1-3H3
InChIKeySKDIUWKJEPIGLH-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.39
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

3-Methyl-1-phenylsulfanyl-butan-2-one
CID 551265
(Phenylsulfanyl)acetaldehyde
CID 579732
2-Methyl-2-(Phenylsulfanyl)Propanal
CID 2769047
3,3-Dimethyl-1-(phenylsulfanyl)butan-2-one
CID 4423486
2-Pentanone, 5-(phenylthio)-
CID 10081349
6-(Phenylthio)-2-hexanone
CID 10465662
2-(Phenylsulfanyl)octanal
CID 10922545
Propanal, 2-(phenylthio)-
CID 10942811
4-(Phenylthio)butanal
CID 10965127
2-Methyl-3-(phenylsulfanyl)propanal
CID 11073998
Propanethioic acid, 2,2-dimethyl-, S-phenyl ester
CID 11074296
Propanal, 3-(phenylthio)-
CID 11094999

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-phenylsulfanylbutanal?
The IUPAC name of 3,3-dimethyl-2-phenylsulfanylbutanal (CID 14090313) is 3,3-dimethyl-2-phenylsulfanylbutanal.
What is the SMILES notation for 3,3-dimethyl-2-phenylsulfanylbutanal?
The canonical SMILES for 3,3-dimethyl-2-phenylsulfanylbutanal is CC(C)(C)C(C=O)Sc1ccccc1.
What is the InChIKey of 3,3-dimethyl-2-phenylsulfanylbutanal?
The InChIKey is SKDIUWKJEPIGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-12(2,3)11(9-13)14-10-7-5-4-6-8-10/h4-9,11H,1-3H3.
What are the key properties of 3,3-dimethyl-2-phenylsulfanylbutanal?
3,3-dimethyl-2-phenylsulfanylbutanal has a molecular weight of 208.33 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-phenylsulfanylbutanal is sourced from PubChem (CID 14090313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).