2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid

C8H12O3S — CID 22404472

IUPAC2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid
SMILESCC(=O)SCC1(CC(=O)O)CC1
InChIInChI=1S/C8H12O3S/c1-6(9)12-5-8(2-3-8)4-7(10)11/h2-5H2,1H3,(H,10,11)
InChIKeyPKDPMTMQYKPZLZ-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.52
Rot. Bonds4

About 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid

2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 22404472) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID22404472
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid
SMILESCC(=O)SCC1(CC(=O)O)CC1
InChIInChI=1S/C8H12O3S/c1-6(9)12-5-8(2-3-8)4-7(10)11/h2-5H2,1H3,(H,10,11)
InChIKeyPKDPMTMQYKPZLZ-UHFFFAOYSA-N
XLogP1.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid (CID 22404472) is 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid is CC(=O)SCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is PKDPMTMQYKPZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-6(9)12-5-8(2-3-8)4-7(10)11/h2-5H2,1H3,(H,10,11).
What are the key properties of 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 188.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 22404472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).