dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate

C20H30O4S — CID 90393250

IUPACdipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate
SMILESCC(C)OC(=O)CCC(C)(CCC(=O)OC(C)C)Sc1ccccc1
InChIInChI=1S/C20H30O4S/c1-15(2)23-18(21)11-13-20(5,14-12-19(22)24-16(3)4)25-17-9-7-6-8-10-17/h6-10,15-16H,11-14H2,1-5H3
InChIKeyJZELJUMMBOABNY-UHFFFAOYSA-N
MW366.52 g/mol
LogP5.00
Rot. Bonds10

About dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate

dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate (PubChem CID 90393250) has the molecular formula C20H30O4S and a molecular weight of 366.52 g/mol. Its IUPAC name is dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate.

Molecular Properties

Compound Namedipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate
PubChem CID90393250
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Namedipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate
SMILESCC(C)OC(=O)CCC(C)(CCC(=O)OC(C)C)Sc1ccccc1
InChIInChI=1S/C20H30O4S/c1-15(2)23-18(21)11-13-20(5,14-12-19(22)24-16(3)4)25-17-9-7-6-8-10-17/h6-10,15-16H,11-14H2,1-5H3
InChIKeyJZELJUMMBOABNY-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate?
The IUPAC name of dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate (CID 90393250) is dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate.
What is the SMILES notation for dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate?
The canonical SMILES for dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate is CC(C)OC(=O)CCC(C)(CCC(=O)OC(C)C)Sc1ccccc1.
What is the InChIKey of dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate?
The InChIKey is JZELJUMMBOABNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4S/c1-15(2)23-18(21)11-13-20(5,14-12-19(22)24-16(3)4)25-17-9-7-6-8-10-17/h6-10,15-16H,11-14H2,1-5H3.
What are the key properties of dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate?
dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate has a molecular weight of 366.52 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate is sourced from PubChem (CID 90393250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).