3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol

C13H16O3S2 — CID 23627203

IUPAC3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol
SMILESCC#CCOc1ccc(S(=O)(=O)CCCS)cc1
InChIInChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
InChIKeyCARKQNSZFCLNKM-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.18
Rot. Bonds6

About 3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol

3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol (PubChem CID 23627203) has the molecular formula C13H16O3S2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol.

Molecular Properties

Compound Name3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol
PubChem CID23627203
Molecular FormulaC13H16O3S2
Molecular Weight284.40 g/mol
Exact Mass284.05
IUPAC Name3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol
SMILESCC#CCOc1ccc(S(=O)(=O)CCCS)cc1
InChIInChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
InChIKeyCARKQNSZFCLNKM-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol?
The IUPAC name of 3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol (CID 23627203) is 3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol.
What is the SMILES notation for 3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol?
The canonical SMILES for 3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol is CC#CCOc1ccc(S(=O)(=O)CCCS)cc1.
What is the InChIKey of 3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol?
The InChIKey is CARKQNSZFCLNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3.
What are the key properties of 3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol?
3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol has a molecular weight of 284.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol is sourced from PubChem (CID 23627203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).