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

C13H17NO2S2 — CID 25138254

IUPAC3-[4-(but-2-ynylamino)phenyl]sulfonylpropane-1-thiol
SMILESCC#CCNc1ccc(S(=O)(=O)CCCS)cc1
InChIInChI=1S/C13H17NO2S2/c1-2-3-9-14-12-5-7-13(8-6-12)18(15,16)11-4-10-17/h5-8,14,17H,4,9-11H2,1H3
InChIKeyROMWCNAWMYPXJK-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.22
Rot. Bonds6

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

3-[4-(but-2-ynylamino)phenyl]sulfonylpropane-1-thiol (PubChem CID 25138254) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-[4-(but-2-ynylamino)phenyl]sulfonylpropane-1-thiol.

Molecular Properties

Compound Name3-[4-(but-2-ynylamino)phenyl]sulfonylpropane-1-thiol
PubChem CID25138254
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name3-[4-(but-2-ynylamino)phenyl]sulfonylpropane-1-thiol
SMILESCC#CCNc1ccc(S(=O)(=O)CCCS)cc1
InChIInChI=1S/C13H17NO2S2/c1-2-3-9-14-12-5-7-13(8-6-12)18(15,16)11-4-10-17/h5-8,14,17H,4,9-11H2,1H3
InChIKeyROMWCNAWMYPXJK-UHFFFAOYSA-N
XLogP2.22
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.22
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'}

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Related Compounds

Sulfoxone
CID 5351
Sulfoxone Sodium
CID 8954
3-Anilino-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 589052
4-(Prop-2-yn-1-ylamino)benzenesulfonamide
CID 10512636
Thiol-arylsulfonamide, 16a
CID 25138248
1-(4-(Methylsulfonyl)phenyl)piperazine
CID 735904
Thiol-arylsulfonamide, 16b
CID 25138249
Thiol-aryl sulfone, 13
CID 25138253
N-Methyl-2-(methylsulfonyl)benzenamine
CID 14196351
4-(2-Diethylaminoethylsulfonyl)-aniline
CID 414214
1-[2-Fluoro-4-(methylsulfonyl)phenyl]piperazine
CID 2782730
Thiol-aryl sulfone, 25
CID 25138257

Frequently Asked Questions

What is the IUPAC name of 3-[4-(but-2-ynylamino)phenyl]sulfonylpropane-1-thiol?
The IUPAC name of 3-[4-(but-2-ynylamino)phenyl]sulfonylpropane-1-thiol (CID 25138254) is 3-[4-(but-2-ynylamino)phenyl]sulfonylpropane-1-thiol.
What is the SMILES notation for 3-[4-(but-2-ynylamino)phenyl]sulfonylpropane-1-thiol?
The canonical SMILES for 3-[4-(but-2-ynylamino)phenyl]sulfonylpropane-1-thiol is CC#CCNc1ccc(S(=O)(=O)CCCS)cc1.
What is the InChIKey of 3-[4-(but-2-ynylamino)phenyl]sulfonylpropane-1-thiol?
The InChIKey is ROMWCNAWMYPXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-2-3-9-14-12-5-7-13(8-6-12)18(15,16)11-4-10-17/h5-8,14,17H,4,9-11H2,1H3.
What are the key properties of 3-[4-(but-2-ynylamino)phenyl]sulfonylpropane-1-thiol?
3-[4-(but-2-ynylamino)phenyl]sulfonylpropane-1-thiol has a molecular weight of 283.42 g/mol, XLogP of 2.22, 6 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]sulfonylpropane-1-thiol is sourced from PubChem (CID 25138254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).