3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile

C22H22FNO2S — CID 178019935

IUPAC3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile
SMILESC/C=C(/C)S/C(=C\C)[C@H](O)c1ccc(OC)c(-c2cccc(C#N)c2)c1F
InChIInChI=1S/C22H22FNO2S/c1-5-14(3)27-19(6-2)22(25)17-10-11-18(26-4)20(21(17)23)16-9-7-8-15(12-16)13-24/h5-12,22,25H,1-4H3/b14-5-,19-6-/t22-/m1/s1
InChIKeyUATSBKJHRFKPTF-BCTFTZGLSA-N
MW383.49 g/mol
LogP5.97
Rot. Bonds6

About 3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile

3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile (PubChem CID 178019935) has the molecular formula C22H22FNO2S and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile
PubChem CID178019935
Molecular FormulaC22H22FNO2S
Molecular Weight383.49 g/mol
Exact Mass383.14
IUPAC Name3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile
SMILESC/C=C(/C)S/C(=C\C)[C@H](O)c1ccc(OC)c(-c2cccc(C#N)c2)c1F
InChIInChI=1S/C22H22FNO2S/c1-5-14(3)27-19(6-2)22(25)17-10-11-18(26-4)20(21(17)23)16-9-7-8-15(12-16)13-24/h5-12,22,25H,1-4H3/b14-5-,19-6-/t22-/m1/s1
InChIKeyUATSBKJHRFKPTF-BCTFTZGLSA-N
XLogP5.97
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile
CID 135978121
3-[hydroxy-(2-methoxyphenyl)methyl]benzonitrile
CID 115481118
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
CID 90046523
3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile
CID 56997957
3-(3-methoxyphenyl)benzonitrile
CID 4189594
4-[2-(2-fluorophenyl)-2-hydroxyethoxy]-3-methoxybenzonitrile
CID 110885092
[4-[2-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-2-hydroxyethyl]phenyl]urea
CID 68790612
3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile
CID 46948419
4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile
CID 78938589
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile?
The IUPAC name of 3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile (CID 178019935) is 3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile.
What is the SMILES notation for 3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile?
The canonical SMILES for 3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile is C/C=C(/C)S/C(=C\C)[C@H](O)c1ccc(OC)c(-c2cccc(C#N)c2)c1F.
What is the InChIKey of 3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile?
The InChIKey is UATSBKJHRFKPTF-BCTFTZGLSA-N. The full InChI is InChI=1S/C22H22FNO2S/c1-5-14(3)27-19(6-2)22(25)17-10-11-18(26-4)20(21(17)23)16-9-7-8-15(12-16)13-24/h5-12,22,25H,1-4H3/b14-5-,19-6-/t22-/m1/s1.
What are the key properties of 3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile?
3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile has a molecular weight of 383.49 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile is sourced from PubChem (CID 178019935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).