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

C15H18O3S2 — CID 25138255

IUPAC3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol
SMILESCC#CCOc1ccc(S(=O)(=O)C2CCC(S)C2)cc1
InChIInChI=1S/C15H18O3S2/c1-2-3-10-18-12-4-7-14(8-5-12)20(16,17)15-9-6-13(19)11-15/h4-5,7-8,13,15,19H,6,9-11H2,1H3
InChIKeyMGTOBLJTRIDRIH-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.71
Rot. Bonds4

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

3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol (PubChem CID 25138255) has the molecular formula C15H18O3S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol.

Molecular Properties

Compound Name3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol
PubChem CID25138255
Molecular FormulaC15H18O3S2
Molecular Weight310.44 g/mol
Exact Mass310.07
IUPAC Name3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol
SMILESCC#CCOc1ccc(S(=O)(=O)C2CCC(S)C2)cc1
InChIInChI=1S/C15H18O3S2/c1-2-3-10-18-12-4-7-14(8-5-12)20(16,17)15-9-6-13(19)11-15/h4-5,7-8,13,15,19H,6,9-11H2,1H3
InChIKeyMGTOBLJTRIDRIH-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.71
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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Related Compounds

4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid
CID 23513837
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate
CID 57164735
[(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate
CID 86587114
cis-(1S,2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 70215750
2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide
CID 139930585
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
1-but-2-ynoxy-4-chlorobenzene
CID 64765646
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol
CID 19366867
4-(4-ethoxyphenyl)sulfonylpiperidine
CID 18538560

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol?
The IUPAC name of 3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol (CID 25138255) is 3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol.
What is the SMILES notation for 3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol?
The canonical SMILES for 3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol is CC#CCOc1ccc(S(=O)(=O)C2CCC(S)C2)cc1.
What is the InChIKey of 3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol?
The InChIKey is MGTOBLJTRIDRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S2/c1-2-3-10-18-12-4-7-14(8-5-12)20(16,17)15-9-6-13(19)11-15/h4-5,7-8,13,15,19H,6,9-11H2,1H3.
What are the key properties of 3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol?
3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol has a molecular weight of 310.44 g/mol, XLogP of 2.71, 4 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)sulfonylcyclopentane-1-thiol is sourced from PubChem (CID 25138255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).