1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol

C17H17FO2S — CID 44622904

IUPAC1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol
SMILESCSc1oc2ccc(F)cc2c1C#CC1(O)CCCCC1
InChIInChI=1S/C17H17FO2S/c1-21-16-13(7-10-17(19)8-3-2-4-9-17)14-11-12(18)5-6-15(14)20-16/h5-6,11,19H,2-4,8-9H2,1H3
InChIKeyAWKWYHGZSHAZCK-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.34
Rot. Bonds1

About 1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol

1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol (PubChem CID 44622904) has the molecular formula C17H17FO2S and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol
PubChem CID44622904
Molecular FormulaC17H17FO2S
Molecular Weight304.39 g/mol
Exact Mass304.09
IUPAC Name1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol
SMILESCSc1oc2ccc(F)cc2c1C#CC1(O)CCCCC1
InChIInChI=1S/C17H17FO2S/c1-21-16-13(7-10-17(19)8-3-2-4-9-17)14-11-12(18)5-6-15(14)20-16/h5-6,11,19H,2-4,8-9H2,1H3
InChIKeyAWKWYHGZSHAZCK-UHFFFAOYSA-N
XLogP4.34
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol with MolForge

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Related Compounds

5-(3-tert-butylbenzofuran-2-yl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one
CID 54688104
5-(2-tert-butylbenzofuran-3-yl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one
CID 54688106
6-[2-(m-Tolyl)benzofuran-3-yl]hex-5-yn-1-ol
CID 24818803
Isupsl-cho-5-417E
CID 44142392
2-(4-Fluorophenyl)-3-(4-methylsulfonylphenyl)-1-benzofuran
CID 155536520
3-(3-Fluoro-4-methoxy-phenyl)-2-(4-methanesulfonyl-phenyl)-benzofuran
CID 44316044
ISUPSL-CHO-3-272a
CID 24792637
3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-benzofuran
CID 44316046
4,5,6,7-Tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran
CID 2740333
5-Fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran
CID 102160343
2-(Methylthio)-3-(trifluoromethyl)benzofuran
CID 101504091
2-(Trifluoromethylsulfanyl)-1-benzofuran
CID 162412464

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol (CID 44622904) is 1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol is CSc1oc2ccc(F)cc2c1C#CC1(O)CCCCC1.
What is the InChIKey of 1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol?
The InChIKey is AWKWYHGZSHAZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2S/c1-21-16-13(7-10-17(19)8-3-2-4-9-17)14-11-12(18)5-6-15(14)20-16/h5-6,11,19H,2-4,8-9H2,1H3.
What are the key properties of 1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol?
1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol has a molecular weight of 304.39 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 44622904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).