2-methoxy-2-phenylsulfanylpropanal

C10H12O2S — CID 12935816

IUPAC2-methoxy-2-phenylsulfanylpropanal
SMILESCOC(C)(C=O)Sc1ccccc1
InChIInChI=1S/C10H12O2S/c1-10(8-11,12-2)13-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyHGLHWCRJNNCLDU-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.34
Rot. Bonds4

About 2-methoxy-2-phenylsulfanylpropanal

2-methoxy-2-phenylsulfanylpropanal (PubChem CID 12935816) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-methoxy-2-phenylsulfanylpropanal.

Molecular Properties

Compound Name2-methoxy-2-phenylsulfanylpropanal
PubChem CID12935816
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-methoxy-2-phenylsulfanylpropanal
SMILESCOC(C)(C=O)Sc1ccccc1
InChIInChI=1S/C10H12O2S/c1-10(8-11,12-2)13-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyHGLHWCRJNNCLDU-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl phenylsulfanylformate
CID 314216
S-phenyl propanethioate
CID 4327889
(Phenylsulfanyl)acetaldehyde
CID 579732
2-Methyl-2-(Phenylsulfanyl)Propanal
CID 2769047
4-(Phenylthio)butanal
CID 10965127
Propanal, 3-(phenylthio)-
CID 11094999
3-(Phenylsulfanyl)butanal
CID 12920563
5-Phenylsulfanylpentanal
CID 13493457
1-Phenylthio-1-acetoxy-2-propanone
CID 538985
Phenylthiopentanal
CID 10921416
1-Ethoxy-1-phenylthio-2-propanone
CID 12622843
2-Ethoxy-2-(phenylthio)propanal
CID 13552702

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-phenylsulfanylpropanal?
The IUPAC name of 2-methoxy-2-phenylsulfanylpropanal (CID 12935816) is 2-methoxy-2-phenylsulfanylpropanal.
What is the SMILES notation for 2-methoxy-2-phenylsulfanylpropanal?
The canonical SMILES for 2-methoxy-2-phenylsulfanylpropanal is COC(C)(C=O)Sc1ccccc1.
What is the InChIKey of 2-methoxy-2-phenylsulfanylpropanal?
The InChIKey is HGLHWCRJNNCLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-10(8-11,12-2)13-9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of 2-methoxy-2-phenylsulfanylpropanal?
2-methoxy-2-phenylsulfanylpropanal has a molecular weight of 196.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-phenylsulfanylpropanal is sourced from PubChem (CID 12935816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).