(3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol

C14H17NO3S2 — CID 16739287

IUPAC(3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol
SMILESCC#CCOc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1
InChIInChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m1/s1
InChIKeyBLIQFUCBRCDFAI-CYBMUJFWSA-N
MW311.43 g/mol
LogP1.78
Rot. Bonds4

About (3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol

(3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol (PubChem CID 16739287) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol.

Molecular Properties

Compound Name(3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol
PubChem CID16739287
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name(3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol
SMILESCC#CCOc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1
InChIInChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m1/s1
InChIKeyBLIQFUCBRCDFAI-CYBMUJFWSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.78
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

(3S)-1-((4-(but-2-yn-1-yloxy)phenyl)sulfonyl)pyrrolidine-3-thiol
CID 9861547
Thiol-arylsulfonamide, 4a
CID 25138244
N,N-diethyl-4-phenoxybenzenesulfonamide
CID 802736
4-(3-Piperidin-1-ylpropoxy)benzenesulfonamide
CID 70685675
Thiol-arylsulfonamide, 4d
CID 25138245
Thiol-arylsulfonamide, 12a
CID 25138246
4-(but-2-yn-1-yloxy)-N-methyl-N-(2-sulfanylethyl)benzene-1-sulfonamide
CID 25138250
4-(but-2-yn-1-yloxy)-N-methyl-N-[(2S)-2-sulfanylpropyl]benzene-1-sulfonamide
CID 25138251
4-[4-[Bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide
CID 155511133
N-cyclohexyl-4-ethoxy-N-methylbenzenesulfonamide
CID 700202
N,N-diethyl-4-{2-[(methylsulfonyl)amino]ethoxy}benzenesulfonamide
CID 4919367
1-((p-Methoxyphenyl)sulfonyl)piperidine
CID 247209

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol?
The IUPAC name of (3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol (CID 16739287) is (3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol.
What is the SMILES notation for (3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol?
The canonical SMILES for (3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol is CC#CCOc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1.
What is the InChIKey of (3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol?
The InChIKey is BLIQFUCBRCDFAI-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol?
(3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol has a molecular weight of 311.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol is sourced from PubChem (CID 16739287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).