1-(4-methylidenecyclohexyl)-2-sulfonylethanol

C9H14O3S — CID 87612784

IUPAC1-(4-methylidenecyclohexyl)-2-sulfonylethanol
SMILESC=C1CCC(C(O)C=S(=O)=O)CC1
InChIInChI=1S/C9H14O3S/c1-7-2-4-8(5-3-7)9(10)6-13(11)12/h6,8-10H,1-5H2
InChIKeyLTABKPXCZHEDOP-UHFFFAOYSA-N
MW202.27 g/mol
LogP0.77
Rot. Bonds2

About 1-(4-methylidenecyclohexyl)-2-sulfonylethanol

1-(4-methylidenecyclohexyl)-2-sulfonylethanol (PubChem CID 87612784) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 1-(4-methylidenecyclohexyl)-2-sulfonylethanol.

Molecular Properties

Compound Name1-(4-methylidenecyclohexyl)-2-sulfonylethanol
PubChem CID87612784
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name1-(4-methylidenecyclohexyl)-2-sulfonylethanol
SMILESC=C1CCC(C(O)C=S(=O)=O)CC1
InChIInChI=1S/C9H14O3S/c1-7-2-4-8(5-3-7)9(10)6-13(11)12/h6,8-10H,1-5H2
InChIKeyLTABKPXCZHEDOP-UHFFFAOYSA-N
XLogP0.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylidenecyclohexyl)-2-sulfonylethanol?
The IUPAC name of 1-(4-methylidenecyclohexyl)-2-sulfonylethanol (CID 87612784) is 1-(4-methylidenecyclohexyl)-2-sulfonylethanol.
What is the SMILES notation for 1-(4-methylidenecyclohexyl)-2-sulfonylethanol?
The canonical SMILES for 1-(4-methylidenecyclohexyl)-2-sulfonylethanol is C=C1CCC(C(O)C=S(=O)=O)CC1.
What is the InChIKey of 1-(4-methylidenecyclohexyl)-2-sulfonylethanol?
The InChIKey is LTABKPXCZHEDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-7-2-4-8(5-3-7)9(10)6-13(11)12/h6,8-10H,1-5H2.
What are the key properties of 1-(4-methylidenecyclohexyl)-2-sulfonylethanol?
1-(4-methylidenecyclohexyl)-2-sulfonylethanol has a molecular weight of 202.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylidenecyclohexyl)-2-sulfonylethanol is sourced from PubChem (CID 87612784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).