2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid

C16H20O6S — CID 59197899

IUPAC2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid
SMILESCC1(C)COC(CSCC(=O)O)(c2ccc3c(c2)OCO3)OC1
InChIInChI=1S/C16H20O6S/c1-15(2)7-21-16(22-8-15,9-23-6-14(17)18)11-3-4-12-13(5-11)20-10-19-12/h3-5H,6-10H2,1-2H3,(H,17,18)
InChIKeyRPZWHVLDBANWSZ-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.46
Rot. Bonds5

About 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid

2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid (PubChem CID 59197899) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid
PubChem CID59197899
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid
SMILESCC1(C)COC(CSCC(=O)O)(c2ccc3c(c2)OCO3)OC1
InChIInChI=1S/C16H20O6S/c1-15(2)7-21-16(22-8-15,9-23-6-14(17)18)11-3-4-12-13(5-11)20-10-19-12/h3-5H,6-10H2,1-2H3,(H,17,18)
InChIKeyRPZWHVLDBANWSZ-UHFFFAOYSA-N
XLogP2.46
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid (CID 59197899) is 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid is CC1(C)COC(CSCC(=O)O)(c2ccc3c(c2)OCO3)OC1.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid?
The InChIKey is RPZWHVLDBANWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6S/c1-15(2)7-21-16(22-8-15,9-23-6-14(17)18)11-3-4-12-13(5-11)20-10-19-12/h3-5H,6-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid?
2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid has a molecular weight of 340.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 59197899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).