methyl 2-cyclohexylideneethanesulfinate

C9H16O2S — CID 15349029

IUPACmethyl 2-cyclohexylideneethanesulfinate
SMILESCOS(=O)CC=C1CCCCC1
InChIInChI=1S/C9H16O2S/c1-11-12(10)8-7-9-5-3-2-4-6-9/h7H,2-6,8H2,1H3
InChIKeyLTJQKMQMEBROHP-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.19
Rot. Bonds3

About methyl 2-cyclohexylideneethanesulfinate

methyl 2-cyclohexylideneethanesulfinate (PubChem CID 15349029) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is methyl 2-cyclohexylideneethanesulfinate.

Molecular Properties

Compound Namemethyl 2-cyclohexylideneethanesulfinate
PubChem CID15349029
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namemethyl 2-cyclohexylideneethanesulfinate
SMILESCOS(=O)CC=C1CCCCC1
InChIInChI=1S/C9H16O2S/c1-11-12(10)8-7-9-5-3-2-4-6-9/h7H,2-6,8H2,1H3
InChIKeyLTJQKMQMEBROHP-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexylideneethanesulfinate?
The IUPAC name of methyl 2-cyclohexylideneethanesulfinate (CID 15349029) is methyl 2-cyclohexylideneethanesulfinate.
What is the SMILES notation for methyl 2-cyclohexylideneethanesulfinate?
The canonical SMILES for methyl 2-cyclohexylideneethanesulfinate is COS(=O)CC=C1CCCCC1.
What is the InChIKey of methyl 2-cyclohexylideneethanesulfinate?
The InChIKey is LTJQKMQMEBROHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-11-12(10)8-7-9-5-3-2-4-6-9/h7H,2-6,8H2,1H3.
What are the key properties of methyl 2-cyclohexylideneethanesulfinate?
methyl 2-cyclohexylideneethanesulfinate has a molecular weight of 188.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexylideneethanesulfinate is sourced from PubChem (CID 15349029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).