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

C18H24O6S — CID 67270818

IUPAC2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid
SMILESCCC(SCC1(c2ccc3c(c2)OCO3)OCC(C)(C)CO1)C(=O)O
InChIInChI=1S/C18H24O6S/c1-4-15(16(19)20)25-10-18(23-8-17(2,3)9-24-18)12-5-6-13-14(7-12)22-11-21-13/h5-7,15H,4,8-11H2,1-3H3,(H,19,20)
InChIKeyWLJRHJYRATVVOU-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.24
Rot. Bonds6

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

2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 67270818) has the molecular formula C18H24O6S and a molecular weight of 368.45 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid
PubChem CID67270818
Molecular FormulaC18H24O6S
Molecular Weight368.45 g/mol
Exact Mass368.13
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid
SMILESCCC(SCC1(c2ccc3c(c2)OCO3)OCC(C)(C)CO1)C(=O)O
InChIInChI=1S/C18H24O6S/c1-4-15(16(19)20)25-10-18(23-8-17(2,3)9-24-18)12-5-6-13-14(7-12)22-11-21-13/h5-7,15H,4,8-11H2,1-3H3,(H,19,20)
InChIKeyWLJRHJYRATVVOU-UHFFFAOYSA-N
XLogP3.24
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid with MolForge

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Related Compounds

2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid
CID 59197899
1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000121
2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid
CID 21408924
[1-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropyl]methanol
CID 116842630
5-(1,3-benzodioxol-5-yl)-5-methyl-3-propylimidazolidine-2,4-dione
CID 17396815
1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 65017280
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid
CID 117442503
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
5-(1-methylcyclobutyl)-1,3-benzodioxole
CID 130983520
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-butylacetamide
CID 7691962
3-(1,3-benzodioxol-5-yl)oxetan-3-ol
CID 75406892
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[[(2R)-butan-2-yl]carbamoyl]acetamide
CID 7692108

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]butanoic acid?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid (CID 67270818) is 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid is CCC(SCC1(c2ccc3c(c2)OCO3)OCC(C)(C)CO1)C(=O)O.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is WLJRHJYRATVVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6S/c1-4-15(16(19)20)25-10-18(23-8-17(2,3)9-24-18)12-5-6-13-14(7-12)22-11-21-13/h5-7,15H,4,8-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid?
2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 368.45 g/mol, XLogP of 3.24, 6 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]butanoic acid is sourced from PubChem (CID 67270818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).