1-cyclohexylethanethiol acetate

C10H19O2S- — CID 22215872

IUPAC1-cyclohexylethanethiol acetate
SMILESCC(=O)[O-].CC(S)C1CCCCC1
InChIInChI=1S/C8H16S.C2H4O2/c1-7(9)8-5-3-2-4-6-8;1-2(3)4/h7-9H,2-6H2,1H3;1H3,(H,3,4)/p-1
InChIKeyBOXPABCMXIRDGM-UHFFFAOYSA-M
MW203.33 g/mol
LogP1.64
Rot. Bonds1

About 1-cyclohexylethanethiol acetate

1-cyclohexylethanethiol acetate (PubChem CID 22215872) has the molecular formula C10H19O2S- and a molecular weight of 203.33 g/mol. Its IUPAC name is 1-cyclohexylethanethiol acetate.

Molecular Properties

Compound Name1-cyclohexylethanethiol acetate
PubChem CID22215872
Molecular FormulaC10H19O2S-
Molecular Weight203.33 g/mol
Exact Mass203.11
IUPAC Name1-cyclohexylethanethiol acetate
SMILESCC(=O)[O-].CC(S)C1CCCCC1
InChIInChI=1S/C8H16S.C2H4O2/c1-7(9)8-5-3-2-4-6-8;1-2(3)4/h7-9H,2-6H2,1H3;1H3,(H,3,4)/p-1
InChIKeyBOXPABCMXIRDGM-UHFFFAOYSA-M
XLogP1.64
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylethanethiol acetate?
The IUPAC name of 1-cyclohexylethanethiol acetate (CID 22215872) is 1-cyclohexylethanethiol acetate.
What is the SMILES notation for 1-cyclohexylethanethiol acetate?
The canonical SMILES for 1-cyclohexylethanethiol acetate is CC(=O)[O-].CC(S)C1CCCCC1.
What is the InChIKey of 1-cyclohexylethanethiol acetate?
The InChIKey is BOXPABCMXIRDGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16S.C2H4O2/c1-7(9)8-5-3-2-4-6-8;1-2(3)4/h7-9H,2-6H2,1H3;1H3,(H,3,4)/p-1.
What are the key properties of 1-cyclohexylethanethiol acetate?
1-cyclohexylethanethiol acetate has a molecular weight of 203.33 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylethanethiol acetate is sourced from PubChem (CID 22215872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).