[4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate

C25H31ClO2S — CID 173395301

IUPAC[4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate
SMILESCCCCC=CCCSc1ccc(-c2ccc(OC(=O)C(Cl)C(C)C)cc2)cc1
InChIInChI=1S/C25H31ClO2S/c1-4-5-6-7-8-9-18-29-23-16-12-21(13-17-23)20-10-14-22(15-11-20)28-25(27)24(26)19(2)3/h7-8,10-17,19,24H,4-6,9,18H2,1-3H3
InChIKeyNNBHMBYZWJVJOS-UHFFFAOYSA-N
MW431.04 g/mol
LogP7.75
Rot. Bonds11

About [4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate

[4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate (PubChem CID 173395301) has the molecular formula C25H31ClO2S and a molecular weight of 431.04 g/mol. Its IUPAC name is [4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate.

Molecular Properties

Compound Name[4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate
PubChem CID173395301
Molecular FormulaC25H31ClO2S
Molecular Weight431.04 g/mol
Exact Mass430.17
IUPAC Name[4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate
SMILESCCCCC=CCCSc1ccc(-c2ccc(OC(=O)C(Cl)C(C)C)cc2)cc1
InChIInChI=1S/C25H31ClO2S/c1-4-5-6-7-8-9-18-29-23-16-12-21(13-17-23)20-10-14-22(15-11-20)28-25(27)24(26)19(2)3/h7-8,10-17,19,24H,4-6,9,18H2,1-3H3
InChIKeyNNBHMBYZWJVJOS-UHFFFAOYSA-N
XLogP7.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.04
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate with MolForge

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Related Compounds

[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 88625404
[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
CID 88626072
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
CID 70386865
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
CID 70387521
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate
CID 54233464
[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
CID 22837086
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid
CID 18660635
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
CID 158114038
[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
CID 88626384

Frequently Asked Questions

What is the IUPAC name of [4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate?
The IUPAC name of [4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate (CID 173395301) is [4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate.
What is the SMILES notation for [4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate?
The canonical SMILES for [4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate is CCCCC=CCCSc1ccc(-c2ccc(OC(=O)C(Cl)C(C)C)cc2)cc1.
What is the InChIKey of [4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate?
The InChIKey is NNBHMBYZWJVJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClO2S/c1-4-5-6-7-8-9-18-29-23-16-12-21(13-17-23)20-10-14-22(15-11-20)28-25(27)24(26)19(2)3/h7-8,10-17,19,24H,4-6,9,18H2,1-3H3.
What are the key properties of [4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate?
[4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate has a molecular weight of 431.04 g/mol, XLogP of 7.75, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate is sourced from PubChem (CID 173395301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).