1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid

C7H10O3S — CID 131227829

IUPAC1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid
SMILESCC(=O)SCC1(C(=O)O)CC1
InChIInChI=1S/C7H10O3S/c1-5(8)11-4-7(2-3-7)6(9)10/h2-4H2,1H3,(H,9,10)
InChIKeyYIUTZXSLEJUGEW-UHFFFAOYSA-N
MW174.22 g/mol
LogP1.13
Rot. Bonds3

About 1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid

1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid (PubChem CID 131227829) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is 1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid
PubChem CID131227829
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid
SMILESCC(=O)SCC1(C(=O)O)CC1
InChIInChI=1S/C7H10O3S/c1-5(8)11-4-7(2-3-7)6(9)10/h2-4H2,1H3,(H,9,10)
InChIKeyYIUTZXSLEJUGEW-UHFFFAOYSA-N
XLogP1.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone
CID 157066504
acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate
CID 87130797
1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid
CID 84770865
methyl 1-(acetylsulfanylmethyl)cyclohexane-1-carboxylate
CID 58947950
3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid
CID 146620120
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
1-(4-acetamidobutyl)cyclopropane-1-carboxylic acid
CID 153371110
1-(3-chloropropyl)cyclopropane-1-carboxylic acid
CID 130514627
S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate
CID 155819895
1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79428551
S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
CID 97305558
S-[[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
CID 97305557

Frequently Asked Questions

What is the IUPAC name of 1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid (CID 131227829) is 1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid is CC(=O)SCC1(C(=O)O)CC1.
What is the InChIKey of 1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The InChIKey is YIUTZXSLEJUGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-5(8)11-4-7(2-3-7)6(9)10/h2-4H2,1H3,(H,9,10).
What are the key properties of 1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid?
1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid has a molecular weight of 174.22 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 131227829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).