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

C17H18O2S — CID 134834135

IUPAC1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol
SMILESCSc1oc2ccccc2c1C#CC1(O)CCCCC1
InChIInChI=1S/C17H18O2S/c1-20-16-14(13-7-3-4-8-15(13)19-16)9-12-17(18)10-5-2-6-11-17/h3-4,7-8,18H,2,5-6,10-11H2,1H3
InChIKeyVWSCNFOODBLAQU-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.20
Rot. Bonds1

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

1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol (PubChem CID 134834135) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol
PubChem CID134834135
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol
SMILESCSc1oc2ccccc2c1C#CC1(O)CCCCC1
InChIInChI=1S/C17H18O2S/c1-20-16-14(13-7-3-4-8-15(13)19-16)9-12-17(18)10-5-2-6-11-17/h3-4,7-8,18H,2,5-6,10-11H2,1H3
InChIKeyVWSCNFOODBLAQU-UHFFFAOYSA-N
XLogP4.20
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.20
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

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
4-(3-Phenyl-1-benzofuran-2-yl)butan-2-one
CID 873105
(R)-2-Acetylsulfanyl-3-dibenzofuran-2-yl-propionic acid
CID 9839836
6-[2-(m-Tolyl)benzofuran-3-yl]hex-5-yn-1-ol
CID 24818803
Isupsl-cho-5-417E
CID 44142392
Isupsl-cho-5-427B
CID 44142394
Isupsl-cho-5-427C
CID 44142395
1-(1-Benzofuran-2-yl)-2-methylsulfanyl-2-phenylethanone
CID 11231375
ISUPSL-CHO-3-272a
CID 24792637
1-[2-[2-(2-Methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol
CID 25058342
Isupsl-cho-5-427A
CID 44142393

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol (CID 134834135) is 1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol is CSc1oc2ccccc2c1C#CC1(O)CCCCC1.
What is the InChIKey of 1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol?
The InChIKey is VWSCNFOODBLAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-20-16-14(13-7-3-4-8-15(13)19-16)9-12-17(18)10-5-2-6-11-17/h3-4,7-8,18H,2,5-6,10-11H2,1H3.
What are the key properties of 1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol?
1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol has a molecular weight of 286.40 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 134834135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).