phenylsulfanylmethyl 2,2-dimethylpropanoate

C12H16O2S — CID 11746278

IUPACphenylsulfanylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCSc1ccccc1
InChIInChI=1S/C12H16O2S/c1-12(2,3)11(13)14-9-15-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyPHUSRXZGCVYGIF-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.33
Rot. Bonds3

About phenylsulfanylmethyl 2,2-dimethylpropanoate

phenylsulfanylmethyl 2,2-dimethylpropanoate (PubChem CID 11746278) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is phenylsulfanylmethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namephenylsulfanylmethyl 2,2-dimethylpropanoate
PubChem CID11746278
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namephenylsulfanylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCSc1ccccc1
InChIInChI=1S/C12H16O2S/c1-12(2,3)11(13)14-9-15-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyPHUSRXZGCVYGIF-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Phenylthio)acetic acid
CID 59541
Methyl 2-(phenylsulfinyl)acetate
CID 84191
3-(Phenylthio)propanoic acid
CID 222492
Methyl phenylsulfonyl acetate
CID 555619
17277-58-6
CID 123375
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Propionic acid, 2-methyl-2-(phenylthio)-
CID 199886
2-(Phenylsulfanyl)propanoic acid
CID 271499
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367

Frequently Asked Questions

What is the IUPAC name of phenylsulfanylmethyl 2,2-dimethylpropanoate?
The IUPAC name of phenylsulfanylmethyl 2,2-dimethylpropanoate (CID 11746278) is phenylsulfanylmethyl 2,2-dimethylpropanoate.
What is the SMILES notation for phenylsulfanylmethyl 2,2-dimethylpropanoate?
The canonical SMILES for phenylsulfanylmethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCSc1ccccc1.
What is the InChIKey of phenylsulfanylmethyl 2,2-dimethylpropanoate?
The InChIKey is PHUSRXZGCVYGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-12(2,3)11(13)14-9-15-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of phenylsulfanylmethyl 2,2-dimethylpropanoate?
phenylsulfanylmethyl 2,2-dimethylpropanoate has a molecular weight of 224.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11746278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).