3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide

C9H17NO2S — CID 167013958

IUPAC3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide
SMILESCC1CC(C)C(S(N)=O)C=C1CO
InChIInChI=1S/C9H17NO2S/c1-6-3-7(2)9(13(10)12)4-8(6)5-11/h4,6-7,9,11H,3,5,10H2,1-2H3
InChIKeyBUUZAVXYZHARRS-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.57
Rot. Bonds2

About 3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide

3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide (PubChem CID 167013958) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide
PubChem CID167013958
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide
SMILESCC1CC(C)C(S(N)=O)C=C1CO
InChIInChI=1S/C9H17NO2S/c1-6-3-7(2)9(13(10)12)4-8(6)5-11/h4,6-7,9,11H,3,5,10H2,1-2H3
InChIKeyBUUZAVXYZHARRS-UHFFFAOYSA-N
XLogP0.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.57
H-Bond Donors ≤ 52
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 3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide?
The IUPAC name of 3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide (CID 167013958) is 3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide.
What is the SMILES notation for 3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide?
The canonical SMILES for 3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide is CC1CC(C)C(S(N)=O)C=C1CO.
What is the InChIKey of 3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide?
The InChIKey is BUUZAVXYZHARRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-6-3-7(2)9(13(10)12)4-8(6)5-11/h4,6-7,9,11H,3,5,10H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide?
3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide has a molecular weight of 203.31 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide is sourced from PubChem (CID 167013958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).