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

C18H20O2S3 — CID 19366867

IUPAC3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol
SMILESO=S(=O)(c1ccc(Sc2ccccc2)cc1)C1CCCC(S)C1
InChIInChI=1S/C18H20O2S3/c19-23(20,18-8-4-5-14(21)13-18)17-11-9-16(10-12-17)22-15-6-2-1-3-7-15/h1-3,6-7,9-12,14,18,21H,4-5,8,13H2
InChIKeyXUDODBAIOYVRJQ-UHFFFAOYSA-N
MW364.56 g/mol
LogP4.85
Rot. Bonds4

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

3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol (PubChem CID 19366867) has the molecular formula C18H20O2S3 and a molecular weight of 364.56 g/mol. Its IUPAC name is 3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol.

Molecular Properties

Compound Name3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol
PubChem CID19366867
Molecular FormulaC18H20O2S3
Molecular Weight364.56 g/mol
Exact Mass364.06
IUPAC Name3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol
SMILESO=S(=O)(c1ccc(Sc2ccccc2)cc1)C1CCCC(S)C1
InChIInChI=1S/C18H20O2S3/c19-23(20,18-8-4-5-14(21)13-18)17-11-9-16(10-12-17)22-15-6-2-1-3-7-15/h1-3,6-7,9-12,14,18,21H,4-5,8,13H2
InChIKeyXUDODBAIOYVRJQ-UHFFFAOYSA-N
XLogP4.85
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 54.85
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-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol?
The IUPAC name of 3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol (CID 19366867) is 3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol.
What is the SMILES notation for 3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol?
The canonical SMILES for 3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol is O=S(=O)(c1ccc(Sc2ccccc2)cc1)C1CCCC(S)C1.
What is the InChIKey of 3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol?
The InChIKey is XUDODBAIOYVRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S3/c19-23(20,18-8-4-5-14(21)13-18)17-11-9-16(10-12-17)22-15-6-2-1-3-7-15/h1-3,6-7,9-12,14,18,21H,4-5,8,13H2.
What are the key properties of 3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol?
3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol has a molecular weight of 364.56 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol is sourced from PubChem (CID 19366867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).