3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol

C13H18O3S2 — CID 19366816

IUPAC3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol
SMILESCOc1ccc(S(=O)(=O)C2CCCC(S)C2)cc1
InChIInChI=1S/C13H18O3S2/c1-16-10-5-7-12(8-6-10)18(14,15)13-4-2-3-11(17)9-13/h5-8,11,13,17H,2-4,9H2,1H3
InChIKeyCTONTIQKTODDRQ-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.71
Rot. Bonds3

About 3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol

3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol (PubChem CID 19366816) has the molecular formula C13H18O3S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol
PubChem CID19366816
Molecular FormulaC13H18O3S2
Molecular Weight286.42 g/mol
Exact Mass286.07
IUPAC Name3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol
SMILESCOc1ccc(S(=O)(=O)C2CCCC(S)C2)cc1
InChIInChI=1S/C13H18O3S2/c1-16-10-5-7-12(8-6-10)18(14,15)13-4-2-3-11(17)9-13/h5-8,11,13,17H,2-4,9H2,1H3
InChIKeyCTONTIQKTODDRQ-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol?
The IUPAC name of 3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol (CID 19366816) is 3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol is COc1ccc(S(=O)(=O)C2CCCC(S)C2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol?
The InChIKey is CTONTIQKTODDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S2/c1-16-10-5-7-12(8-6-10)18(14,15)13-4-2-3-11(17)9-13/h5-8,11,13,17H,2-4,9H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol?
3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol has a molecular weight of 286.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol is sourced from PubChem (CID 19366816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).