4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid

C13H16O3S — CID 54292977

IUPAC4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid
SMILESCC1(C)Oc2ccc(CCCC(=O)S)cc2O1
InChIInChI=1S/C13H16O3S/c1-13(2)15-10-7-6-9(8-11(10)16-13)4-3-5-12(14)17/h6-8H,3-5H2,1-2H3,(H,14,17)
InChIKeyRYUOZLXJZAQTJC-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.97
Rot. Bonds4

About 4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid

4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid (PubChem CID 54292977) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid.

Molecular Properties

Compound Name4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid
PubChem CID54292977
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid
SMILESCC1(C)Oc2ccc(CCCC(=O)S)cc2O1
InChIInChI=1S/C13H16O3S/c1-13(2)15-10-7-6-9(8-11(10)16-13)4-3-5-12(14)17/h6-8H,3-5H2,1-2H3,(H,14,17)
InChIKeyRYUOZLXJZAQTJC-UHFFFAOYSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid
CID 118649631
7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid
CID 118649626
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 102448955
O-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]hydroxylamine
CID 117298603
2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl-trimethoxysilane
CID 170900368
ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate
CID 118545095
2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione
CID 15571368
2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate
CID 51031225
6-(4-methylphenyl)hexanethioic S-acid
CID 177221439
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea
CID 47223959
4-pyridin-4-ylbutanethioic S-acid
CID 87873315
1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane
CID 144776646

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid?
The IUPAC name of 4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid (CID 54292977) is 4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid.
What is the SMILES notation for 4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid?
The canonical SMILES for 4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid is CC1(C)Oc2ccc(CCCC(=O)S)cc2O1.
What is the InChIKey of 4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid?
The InChIKey is RYUOZLXJZAQTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(2)15-10-7-6-9(8-11(10)16-13)4-3-5-12(14)17/h6-8H,3-5H2,1-2H3,(H,14,17).
What are the key properties of 4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid?
4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid has a molecular weight of 252.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid is sourced from PubChem (CID 54292977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).