acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate

C9H16O3S — CID 87130797

IUPACacetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate
SMILESCC(=O)O.CC(=O)SCC1(C)CC1
InChIInChI=1S/C7H12OS.C2H4O2/c1-6(8)9-5-7(2)3-4-7;1-2(3)4/h3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyHSZKTVLCIAJSDT-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.16
Rot. Bonds2

About acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate

acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate (PubChem CID 87130797) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate.

Molecular Properties

Compound Nameacetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate
PubChem CID87130797
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameacetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate
SMILESCC(=O)O.CC(=O)SCC1(C)CC1
InChIInChI=1S/C7H12OS.C2H4O2/c1-6(8)9-5-7(2)3-4-7;1-2(3)4/h3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyHSZKTVLCIAJSDT-UHFFFAOYSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.16
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 acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate?
The IUPAC name of acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate (CID 87130797) is acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate.
What is the SMILES notation for acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate?
The canonical SMILES for acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate is CC(=O)O.CC(=O)SCC1(C)CC1.
What is the InChIKey of acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate?
The InChIKey is HSZKTVLCIAJSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS.C2H4O2/c1-6(8)9-5-7(2)3-4-7;1-2(3)4/h3-5H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate?
acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate has a molecular weight of 204.29 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate is sourced from PubChem (CID 87130797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).