benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate

C15H20O4S — CID 11369948

IUPACbenzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate
SMILESCC1(C)OC[C@H](CSCC(=O)OCc2ccccc2)O1
InChIInChI=1S/C15H20O4S/c1-15(2)18-9-13(19-15)10-20-11-14(16)17-8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-/m1/s1
InChIKeyUUFTXMJYXDEOJQ-CYBMUJFWSA-N
MW296.39 g/mol
LogP2.61
Rot. Bonds6

About benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate

benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate (PubChem CID 11369948) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate
PubChem CID11369948
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Namebenzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate
SMILESCC1(C)OC[C@H](CSCC(=O)OCc2ccccc2)O1
InChIInChI=1S/C15H20O4S/c1-15(2)18-9-13(19-15)10-20-11-14(16)17-8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-/m1/s1
InChIKeyUUFTXMJYXDEOJQ-CYBMUJFWSA-N
XLogP2.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate?
The IUPAC name of benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate (CID 11369948) is benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate?
The canonical SMILES for benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate is CC1(C)OC[C@H](CSCC(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate?
The InChIKey is UUFTXMJYXDEOJQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20O4S/c1-15(2)18-9-13(19-15)10-20-11-14(16)17-8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-/m1/s1.
What are the key properties of benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate?
benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate has a molecular weight of 296.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate is sourced from PubChem (CID 11369948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).