(1-ethynylcyclohexyl) hydrogen sulfite

C8H12O3S — CID 87854716

IUPAC(1-ethynylcyclohexyl) hydrogen sulfite
SMILESC#CC1(OS(=O)O)CCCCC1
InChIInChI=1S/C8H12O3S/c1-2-8(11-12(9)10)6-4-3-5-7-8/h1H,3-7H2,(H,9,10)
InChIKeySNFRYAIHFXPTET-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.48
Rot. Bonds2

About (1-ethynylcyclohexyl) hydrogen sulfite

(1-ethynylcyclohexyl) hydrogen sulfite (PubChem CID 87854716) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (1-ethynylcyclohexyl) hydrogen sulfite.

Molecular Properties

Compound Name(1-ethynylcyclohexyl) hydrogen sulfite
PubChem CID87854716
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(1-ethynylcyclohexyl) hydrogen sulfite
SMILESC#CC1(OS(=O)O)CCCCC1
InChIInChI=1S/C8H12O3S/c1-2-8(11-12(9)10)6-4-3-5-7-8/h1H,3-7H2,(H,9,10)
InChIKeySNFRYAIHFXPTET-UHFFFAOYSA-N
XLogP1.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethynylcyclohexyl) hydrogen sulfite?
The IUPAC name of (1-ethynylcyclohexyl) hydrogen sulfite (CID 87854716) is (1-ethynylcyclohexyl) hydrogen sulfite.
What is the SMILES notation for (1-ethynylcyclohexyl) hydrogen sulfite?
The canonical SMILES for (1-ethynylcyclohexyl) hydrogen sulfite is C#CC1(OS(=O)O)CCCCC1.
What is the InChIKey of (1-ethynylcyclohexyl) hydrogen sulfite?
The InChIKey is SNFRYAIHFXPTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-8(11-12(9)10)6-4-3-5-7-8/h1H,3-7H2,(H,9,10).
What are the key properties of (1-ethynylcyclohexyl) hydrogen sulfite?
(1-ethynylcyclohexyl) hydrogen sulfite has a molecular weight of 188.25 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethynylcyclohexyl) hydrogen sulfite is sourced from PubChem (CID 87854716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).