4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol

C21H31FOS — CID 19050488

IUPAC4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol
SMILESCCCCCCCCCCSc1ccc(C#CC(C)(C)O)cc1F
InChIInChI=1S/C21H31FOS/c1-4-5-6-7-8-9-10-11-16-24-20-13-12-18(17-19(20)22)14-15-21(2,3)23/h12-13,17,23H,4-11,16H2,1-3H3
InChIKeyIAEISDDBIZCSBO-UHFFFAOYSA-N
MW350.54 g/mol
LogP6.18
Rot. Bonds10

About 4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol

4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol (PubChem CID 19050488) has the molecular formula C21H31FOS and a molecular weight of 350.54 g/mol. Its IUPAC name is 4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol
PubChem CID19050488
Molecular FormulaC21H31FOS
Molecular Weight350.54 g/mol
Exact Mass350.21
IUPAC Name4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol
SMILESCCCCCCCCCCSc1ccc(C#CC(C)(C)O)cc1F
InChIInChI=1S/C21H31FOS/c1-4-5-6-7-8-9-10-11-16-24-20-13-12-18(17-19(20)22)14-15-21(2,3)23/h12-13,17,23H,4-11,16H2,1-3H3
InChIKeyIAEISDDBIZCSBO-UHFFFAOYSA-N
XLogP6.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol (CID 19050488) is 4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol is CCCCCCCCCCSc1ccc(C#CC(C)(C)O)cc1F.
What is the InChIKey of 4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol?
The InChIKey is IAEISDDBIZCSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FOS/c1-4-5-6-7-8-9-10-11-16-24-20-13-12-18(17-19(20)22)14-15-21(2,3)23/h12-13,17,23H,4-11,16H2,1-3H3.
What are the key properties of 4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol?
4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol has a molecular weight of 350.54 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-decylsulfanyl-3-fluorophenyl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 19050488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).