2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate

C23H26FNO2S — CID 134194767

IUPAC2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate
SMILESCCCCC(C)COC(=O)CCSc1ccc(-c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C23H26FNO2S/c1-3-4-5-17(2)16-27-23(26)12-13-28-20-10-11-21(22(24)14-20)19-8-6-18(15-25)7-9-19/h6-11,14,17H,3-5,12-13,16H2,1-2H3
InChIKeyKSGLRGRRMAQGGI-UHFFFAOYSA-N
MW399.53 g/mol
LogP6.22
Rot. Bonds10

About 2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate

2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate (PubChem CID 134194767) has the molecular formula C23H26FNO2S and a molecular weight of 399.53 g/mol. Its IUPAC name is 2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate
PubChem CID134194767
Molecular FormulaC23H26FNO2S
Molecular Weight399.53 g/mol
Exact Mass399.17
IUPAC Name2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate
SMILESCCCCC(C)COC(=O)CCSc1ccc(-c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C23H26FNO2S/c1-3-4-5-17(2)16-27-23(26)12-13-28-20-10-11-21(22(24)14-20)19-8-6-18(15-25)7-9-19/h6-11,14,17H,3-5,12-13,16H2,1-2H3
InChIKeyKSGLRGRRMAQGGI-UHFFFAOYSA-N
XLogP6.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate?
The IUPAC name of 2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate (CID 134194767) is 2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate.
What is the SMILES notation for 2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate?
The canonical SMILES for 2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate is CCCCC(C)COC(=O)CCSc1ccc(-c2ccc(C#N)cc2)c(F)c1.
What is the InChIKey of 2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate?
The InChIKey is KSGLRGRRMAQGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO2S/c1-3-4-5-17(2)16-27-23(26)12-13-28-20-10-11-21(22(24)14-20)19-8-6-18(15-25)7-9-19/h6-11,14,17H,3-5,12-13,16H2,1-2H3.
What are the key properties of 2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate?
2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate has a molecular weight of 399.53 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate is sourced from PubChem (CID 134194767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).