1-isothiocyanato-4-methylsulfonylcyclohexane

C8H13NO2S2 — CID 10242554

IUPAC1-isothiocyanato-4-methylsulfonylcyclohexane
SMILESCS(=O)(=O)C1CCC(N=C=S)CC1
InChIInChI=1S/C8H13NO2S2/c1-13(10,11)8-4-2-7(3-5-8)9-6-12/h7-8H,2-5H2,1H3
InChIKeyJQPFVCOVRBMXMC-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.45
Rot. Bonds2

About 1-isothiocyanato-4-methylsulfonylcyclohexane

1-isothiocyanato-4-methylsulfonylcyclohexane (PubChem CID 10242554) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-isothiocyanato-4-methylsulfonylcyclohexane.

Molecular Properties

Compound Name1-isothiocyanato-4-methylsulfonylcyclohexane
PubChem CID10242554
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name1-isothiocyanato-4-methylsulfonylcyclohexane
SMILESCS(=O)(=O)C1CCC(N=C=S)CC1
InChIInChI=1S/C8H13NO2S2/c1-13(10,11)8-4-2-7(3-5-8)9-6-12/h7-8H,2-5H2,1H3
InChIKeyJQPFVCOVRBMXMC-UHFFFAOYSA-N
XLogP1.45
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-methylsulfonylcyclohexane?
The IUPAC name of 1-isothiocyanato-4-methylsulfonylcyclohexane (CID 10242554) is 1-isothiocyanato-4-methylsulfonylcyclohexane.
What is the SMILES notation for 1-isothiocyanato-4-methylsulfonylcyclohexane?
The canonical SMILES for 1-isothiocyanato-4-methylsulfonylcyclohexane is CS(=O)(=O)C1CCC(N=C=S)CC1.
What is the InChIKey of 1-isothiocyanato-4-methylsulfonylcyclohexane?
The InChIKey is JQPFVCOVRBMXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-13(10,11)8-4-2-7(3-5-8)9-6-12/h7-8H,2-5H2,1H3.
What are the key properties of 1-isothiocyanato-4-methylsulfonylcyclohexane?
1-isothiocyanato-4-methylsulfonylcyclohexane has a molecular weight of 219.33 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-methylsulfonylcyclohexane is sourced from PubChem (CID 10242554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).