3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol

C16H21NO2S2 — CID 25138257

IUPAC3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol
SMILESCC#CCNc1ccc(S(=O)(=O)C2CCCC(S)C2)cc1
InChIInChI=1S/C16H21NO2S2/c1-2-3-11-17-13-7-9-15(10-8-13)21(18,19)16-6-4-5-14(20)12-16/h7-10,14,16-17,20H,4-6,11-12H2,1H3
InChIKeyHVQVSRYAFQSVJD-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.14
Rot. Bonds4

About 3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol

3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol (PubChem CID 25138257) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol.

Molecular Properties

Compound Name3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol
PubChem CID25138257
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol
SMILESCC#CCNc1ccc(S(=O)(=O)C2CCCC(S)C2)cc1
InChIInChI=1S/C16H21NO2S2/c1-2-3-11-17-13-7-9-15(10-8-13)21(18,19)16-6-4-5-14(20)12-16/h7-10,14,16-17,20H,4-6,11-12H2,1H3
InChIKeyHVQVSRYAFQSVJD-UHFFFAOYSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sulfoxone
CID 5351
Sulfoxone Sodium
CID 8954
4-(4-Benzenesulfonylphenyl)piperazine
CID 5113605
Thiol-arylsulfonamide, 16a
CID 25138248
1-(4-(Methylsulfonyl)phenyl)piperazine
CID 735904
Thiol-arylsulfonamide, 16b
CID 25138249
Thiol-aryl sulfone, 13
CID 25138253
Thiol-aryl sulfone, 16
CID 25138254
N-methyl-2-(phenylsulfonyl)aniline
CID 10658135
4-[4-(Methylamino)phenyl]sulfonylaniline
CID 504062
trans-(1R,3R)-3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol
CID 44446363
4-[4-(Ethylamino)phenyl]sulfonylaniline
CID 284730

Frequently Asked Questions

What is the IUPAC name of 3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol?
The IUPAC name of 3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol (CID 25138257) is 3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol.
What is the SMILES notation for 3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol?
The canonical SMILES for 3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol is CC#CCNc1ccc(S(=O)(=O)C2CCCC(S)C2)cc1.
What is the InChIKey of 3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol?
The InChIKey is HVQVSRYAFQSVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-2-3-11-17-13-7-9-15(10-8-13)21(18,19)16-6-4-5-14(20)12-16/h7-10,14,16-17,20H,4-6,11-12H2,1H3.
What are the key properties of 3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol?
3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol has a molecular weight of 323.48 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol is sourced from PubChem (CID 25138257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).