(4-methylcyclohex-2-en-1-yl)methanesulfinic acid

C8H14O2S — CID 163788390

IUPAC(4-methylcyclohex-2-en-1-yl)methanesulfinic acid
SMILESCC1C=CC(CS(=O)O)CC1
InChIInChI=1S/C8H14O2S/c1-7-2-4-8(5-3-7)6-11(9)10/h2,4,7-8H,3,5-6H2,1H3,(H,9,10)
InChIKeyOBVLMBLILFJWTQ-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.81
Rot. Bonds2

About (4-methylcyclohex-2-en-1-yl)methanesulfinic acid

(4-methylcyclohex-2-en-1-yl)methanesulfinic acid (PubChem CID 163788390) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is (4-methylcyclohex-2-en-1-yl)methanesulfinic acid.

Molecular Properties

Compound Name(4-methylcyclohex-2-en-1-yl)methanesulfinic acid
PubChem CID163788390
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name(4-methylcyclohex-2-en-1-yl)methanesulfinic acid
SMILESCC1C=CC(CS(=O)O)CC1
InChIInChI=1S/C8H14O2S/c1-7-2-4-8(5-3-7)6-11(9)10/h2,4,7-8H,3,5-6H2,1H3,(H,9,10)
InChIKeyOBVLMBLILFJWTQ-UHFFFAOYSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohex-2-en-1-yl)methanesulfinic acid?
The IUPAC name of (4-methylcyclohex-2-en-1-yl)methanesulfinic acid (CID 163788390) is (4-methylcyclohex-2-en-1-yl)methanesulfinic acid.
What is the SMILES notation for (4-methylcyclohex-2-en-1-yl)methanesulfinic acid?
The canonical SMILES for (4-methylcyclohex-2-en-1-yl)methanesulfinic acid is CC1C=CC(CS(=O)O)CC1.
What is the InChIKey of (4-methylcyclohex-2-en-1-yl)methanesulfinic acid?
The InChIKey is OBVLMBLILFJWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-7-2-4-8(5-3-7)6-11(9)10/h2,4,7-8H,3,5-6H2,1H3,(H,9,10).
What are the key properties of (4-methylcyclohex-2-en-1-yl)methanesulfinic acid?
(4-methylcyclohex-2-en-1-yl)methanesulfinic acid has a molecular weight of 174.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohex-2-en-1-yl)methanesulfinic acid is sourced from PubChem (CID 163788390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).