(2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile

C23H27NOS — CID 70387280

IUPAC(2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile
SMILESCCCCC=CCCOc1ccc(-c2ccc(S[C@H](C)C#N)cc2)cc1
InChIInChI=1S/C23H27NOS/c1-3-4-5-6-7-8-17-25-22-13-9-20(10-14-22)21-11-15-23(16-12-21)26-19(2)18-24/h6-7,9-16,19H,3-5,8,17H2,1-2H3/t19-/m1/s1
InChIKeyJWGXRHFQSAEDNA-LJQANCHMSA-N
MW365.54 g/mol
LogP6.87
Rot. Bonds10

About (2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile

(2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile (PubChem CID 70387280) has the molecular formula C23H27NOS and a molecular weight of 365.54 g/mol. Its IUPAC name is (2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile
PubChem CID70387280
Molecular FormulaC23H27NOS
Molecular Weight365.54 g/mol
Exact Mass365.18
IUPAC Name(2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile
SMILESCCCCC=CCCOc1ccc(-c2ccc(S[C@H](C)C#N)cc2)cc1
InChIInChI=1S/C23H27NOS/c1-3-4-5-6-7-8-17-25-22-13-9-20(10-14-22)21-11-15-23(16-12-21)26-19(2)18-24/h6-7,9-16,19H,3-5,8,17H2,1-2H3/t19-/m1/s1
InChIKeyJWGXRHFQSAEDNA-LJQANCHMSA-N
XLogP6.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.54
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile
CID 70154203
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate
CID 70387437
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-[3-(4-phenylphenoxy)propyl]nonanenitrile
CID 67732048
[4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate
CID 173395301
3-(4-butoxyphenyl)pentanedinitrile
CID 20546125
4-(4-hex-2-enoxyphenyl)benzonitrile
CID 54202434
2-phenoxyethanol;tridec-2-enenitrile
CID 69342140

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile?
The IUPAC name of (2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile (CID 70387280) is (2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile.
What is the SMILES notation for (2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile?
The canonical SMILES for (2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile is CCCCC=CCCOc1ccc(-c2ccc(S[C@H](C)C#N)cc2)cc1.
What is the InChIKey of (2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile?
The InChIKey is JWGXRHFQSAEDNA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27NOS/c1-3-4-5-6-7-8-17-25-22-13-9-20(10-14-22)21-11-15-23(16-12-21)26-19(2)18-24/h6-7,9-16,19H,3-5,8,17H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile?
(2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile has a molecular weight of 365.54 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile is sourced from PubChem (CID 70387280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).