4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid

C17H20O4S — CID 23513847

IUPAC4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid
SMILESCC#CCOc1ccc(SCC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C17H20O4S/c1-2-3-10-21-14-4-6-15(7-5-14)22-13-17(16(18)19)8-11-20-12-9-17/h4-7H,8-13H2,1H3,(H,18,19)
InChIKeyHPFQOBNHWGHWHV-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.06
Rot. Bonds6

About 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid

4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid (PubChem CID 23513847) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid
PubChem CID23513847
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid
SMILESCC#CCOc1ccc(SCC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C17H20O4S/c1-2-3-10-21-14-4-6-15(7-5-14)22-13-17(16(18)19)8-11-20-12-9-17/h4-7H,8-13H2,1H3,(H,18,19)
InChIKeyHPFQOBNHWGHWHV-UHFFFAOYSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid
CID 23513865
2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid
CID 11438364
4-pent-3-ynyloxane-4-carboxylic acid
CID 104808886
4-(2-phenoxyethyl)oxane-4-carboxylic acid
CID 62907146
4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid
CID 97033966
2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-phenylacetamide
CID 10268288
4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542342
4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid
CID 146639724
5-but-2-ynoxypyridine-2-carboxylic acid
CID 67979507
1-but-2-ynoxy-4-chlorobenzene
CID 64765646
4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid
CID 172688514
4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542743

Frequently Asked Questions

What is the IUPAC name of 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid (CID 23513847) is 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid is CC#CCOc1ccc(SCC2(C(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid?
The InChIKey is HPFQOBNHWGHWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-2-3-10-21-14-4-6-15(7-5-14)22-13-17(16(18)19)8-11-20-12-9-17/h4-7H,8-13H2,1H3,(H,18,19).
What are the key properties of 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid?
4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid has a molecular weight of 320.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid is sourced from PubChem (CID 23513847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).