diethyl 2-(2-propylphenyl)sulfanylpropanedioate

C16H22O4S — CID 70068030

IUPACdiethyl 2-(2-propylphenyl)sulfanylpropanedioate
SMILESCCCc1ccccc1SC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H22O4S/c1-4-9-12-10-7-8-11-13(12)21-14(15(17)19-5-2)16(18)20-6-3/h7-8,10-11,14H,4-6,9H2,1-3H3
InChIKeyMCUVUNJGCXYOLU-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.23
Rot. Bonds8

About diethyl 2-(2-propylphenyl)sulfanylpropanedioate

diethyl 2-(2-propylphenyl)sulfanylpropanedioate (PubChem CID 70068030) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is diethyl 2-(2-propylphenyl)sulfanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-propylphenyl)sulfanylpropanedioate
PubChem CID70068030
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Namediethyl 2-(2-propylphenyl)sulfanylpropanedioate
SMILESCCCc1ccccc1SC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H22O4S/c1-4-9-12-10-7-8-11-13(12)21-14(15(17)19-5-2)16(18)20-6-3/h7-8,10-11,14H,4-6,9H2,1-3H3
InChIKeyMCUVUNJGCXYOLU-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate
CID 70068128
ethyl (2R)-2-(2-ethylphenyl)sulfanylpropanoate
CID 97354746
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
ethyl (2S)-2-(2,6-dipropylphenoxy)propanoate
CID 125497853
(2-propylphenyl) thiohypochlorite
CID 144705767
O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate
CID 122588460
(2-propylphenyl)methyl acetate
CID 18363688
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
ethyl 2-amino-3-propylbenzoate
CID 60835647
2-(2-propylphenyl)acetic acid
CID 46897017
ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate
CID 134444752
(2R)-2-amino-3,3-dimethyl-N-(2-propylphenyl)butanamide
CID 103928701

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-propylphenyl)sulfanylpropanedioate?
The IUPAC name of diethyl 2-(2-propylphenyl)sulfanylpropanedioate (CID 70068030) is diethyl 2-(2-propylphenyl)sulfanylpropanedioate.
What is the SMILES notation for diethyl 2-(2-propylphenyl)sulfanylpropanedioate?
The canonical SMILES for diethyl 2-(2-propylphenyl)sulfanylpropanedioate is CCCc1ccccc1SC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-propylphenyl)sulfanylpropanedioate?
The InChIKey is MCUVUNJGCXYOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-4-9-12-10-7-8-11-13(12)21-14(15(17)19-5-2)16(18)20-6-3/h7-8,10-11,14H,4-6,9H2,1-3H3.
What are the key properties of diethyl 2-(2-propylphenyl)sulfanylpropanedioate?
diethyl 2-(2-propylphenyl)sulfanylpropanedioate has a molecular weight of 310.42 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-propylphenyl)sulfanylpropanedioate is sourced from PubChem (CID 70068030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).