2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid

C18H16O3S — CID 11438364

IUPAC2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid
SMILESCC#CCOc1ccc(SC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C18H16O3S/c1-2-3-13-21-15-9-11-16(12-10-15)22-17(18(19)20)14-7-5-4-6-8-14/h4-12,17H,13H2,1H3,(H,19,20)
InChIKeyIIGRQTZDHBBJDQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.01
Rot. Bonds6

About 2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid

2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid (PubChem CID 11438364) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid
PubChem CID11438364
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid
SMILESCC#CCOc1ccc(SC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C18H16O3S/c1-2-3-13-21-15-9-11-16(12-10-15)22-17(18(19)20)14-7-5-4-6-8-14/h4-12,17H,13H2,1H3,(H,19,20)
InChIKeyIIGRQTZDHBBJDQ-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-phenylacetamide
CID 10268288
ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate
CID 141025567
(2R)-2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-(4-thiophen-2-ylphenyl)acetamide
CID 142651595
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate
CID 11152965
4-[carboxy(phenyl)methyl]sulfanylbenzoic acid
CID 2876441
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid
CID 23513847
N-(2-phenoxyethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 16547374
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
1-(4-but-2-ynoxyphenyl)propan-1-ol
CID 62311750
4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid
CID 23513865
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22644980

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid (CID 11438364) is 2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid is CC#CCOc1ccc(SC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid?
The InChIKey is IIGRQTZDHBBJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-2-3-13-21-15-9-11-16(12-10-15)22-17(18(19)20)14-7-5-4-6-8-14/h4-12,17H,13H2,1H3,(H,19,20).
What are the key properties of 2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid?
2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid has a molecular weight of 312.39 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 11438364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).