2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol

C22H23FO2S — CID 118457907

IUPAC2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol
SMILESCC1CC(O)C(C)C(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O1
InChIInChI=1S/C22H23FO2S/c1-13-9-20(24)14(2)22(25-13)16-7-8-19(23)17(10-16)12-18-11-15-5-3-4-6-21(15)26-18/h3-8,10-11,13-14,20,22,24H,9,12H2,1-2H3
InChIKeyBDXWTSMMIUVEDE-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.48
Rot. Bonds3

About 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol

2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol (PubChem CID 118457907) has the molecular formula C22H23FO2S and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol.

Molecular Properties

Compound Name2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol
PubChem CID118457907
Molecular FormulaC22H23FO2S
Molecular Weight370.49 g/mol
Exact Mass370.14
IUPAC Name2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol
SMILESCC1CC(O)C(C)C(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O1
InChIInChI=1S/C22H23FO2S/c1-13-9-20(24)14(2)22(25-13)16-7-8-19(23)17(10-16)12-18-11-15-5-3-4-6-21(15)26-18/h3-8,10-11,13-14,20,22,24H,9,12H2,1-2H3
InChIKeyBDXWTSMMIUVEDE-UHFFFAOYSA-N
XLogP5.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol?
The IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol (CID 118457907) is 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol.
What is the SMILES notation for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol?
The canonical SMILES for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol is CC1CC(O)C(C)C(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O1.
What is the InChIKey of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol?
The InChIKey is BDXWTSMMIUVEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO2S/c1-13-9-20(24)14(2)22(25-13)16-7-8-19(23)17(10-16)12-18-11-15-5-3-4-6-21(15)26-18/h3-8,10-11,13-14,20,22,24H,9,12H2,1-2H3.
What are the key properties of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol?
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol has a molecular weight of 370.49 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxan-4-ol is sourced from PubChem (CID 118457907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).