3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine

C8H17NO2S — CID 143734531

IUPAC3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine
SMILESCNS.O=CC1CCCC(O)C1
InChIInChI=1S/C7H12O2.CH5NS/c8-5-6-2-1-3-7(9)4-6;1-2-3/h5-7,9H,1-4H2;2-3H,1H3
InChIKeyPVXCSPHEOCNGQH-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.79
Rot. Bonds1

About 3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine

3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine (PubChem CID 143734531) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine.

Molecular Properties

Compound Name3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine
PubChem CID143734531
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine
SMILESCNS.O=CC1CCCC(O)C1
InChIInChI=1S/C7H12O2.CH5NS/c8-5-6-2-1-3-7(9)4-6;1-2-3/h5-7,9H,1-4H2;2-3H,1H3
InChIKeyPVXCSPHEOCNGQH-UHFFFAOYSA-N
XLogP0.79
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine?
The IUPAC name of 3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine (CID 143734531) is 3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine.
What is the SMILES notation for 3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine?
The canonical SMILES for 3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine is CNS.O=CC1CCCC(O)C1.
What is the InChIKey of 3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine?
The InChIKey is PVXCSPHEOCNGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.CH5NS/c8-5-6-2-1-3-7(9)4-6;1-2-3/h5-7,9H,1-4H2;2-3H,1H3.
What are the key properties of 3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine?
3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine has a molecular weight of 191.30 g/mol, XLogP of 0.79, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxycyclohexane-1-carbaldehyde;N-methylthiohydroxylamine is sourced from PubChem (CID 143734531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).