S-[4-(4-nonoxyphenyl)phenyl] octanethioate

C29H42O2S — CID 88624934

IUPACS-[4-(4-nonoxyphenyl)phenyl] octanethioate
SMILESCCCCCCCCCOc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1
InChIInChI=1S/C29H42O2S/c1-3-5-7-9-10-12-14-24-31-27-20-16-25(17-21-27)26-18-22-28(23-19-26)32-29(30)15-13-11-8-6-4-2/h16-23H,3-15,24H2,1-2H3
InChIKeyDTGCTBAGPUKISX-UHFFFAOYSA-N
MW454.72 g/mol
LogP9.46
Rot. Bonds17

About S-[4-(4-nonoxyphenyl)phenyl] octanethioate

S-[4-(4-nonoxyphenyl)phenyl] octanethioate (PubChem CID 88624934) has the molecular formula C29H42O2S and a molecular weight of 454.72 g/mol. Its IUPAC name is S-[4-(4-nonoxyphenyl)phenyl] octanethioate.

Molecular Properties

Compound NameS-[4-(4-nonoxyphenyl)phenyl] octanethioate
PubChem CID88624934
Molecular FormulaC29H42O2S
Molecular Weight454.72 g/mol
Exact Mass454.29
IUPAC NameS-[4-(4-nonoxyphenyl)phenyl] octanethioate
SMILESCCCCCCCCCOc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1
InChIInChI=1S/C29H42O2S/c1-3-5-7-9-10-12-14-24-31-27-20-16-25(17-21-27)26-18-22-28(23-19-26)32-29(30)15-13-11-8-6-4-2/h16-23H,3-15,24H2,1-2H3
InChIKeyDTGCTBAGPUKISX-UHFFFAOYSA-N
XLogP9.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
CID 173395530
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543
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
S-(4-chlorophenyl) decanethioate
CID 71395565
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-nonoxyphenyl)phenyl] octanethioate?
The IUPAC name of S-[4-(4-nonoxyphenyl)phenyl] octanethioate (CID 88624934) is S-[4-(4-nonoxyphenyl)phenyl] octanethioate.
What is the SMILES notation for S-[4-(4-nonoxyphenyl)phenyl] octanethioate?
The canonical SMILES for S-[4-(4-nonoxyphenyl)phenyl] octanethioate is CCCCCCCCCOc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1.
What is the InChIKey of S-[4-(4-nonoxyphenyl)phenyl] octanethioate?
The InChIKey is DTGCTBAGPUKISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O2S/c1-3-5-7-9-10-12-14-24-31-27-20-16-25(17-21-27)26-18-22-28(23-19-26)32-29(30)15-13-11-8-6-4-2/h16-23H,3-15,24H2,1-2H3.
What are the key properties of S-[4-(4-nonoxyphenyl)phenyl] octanethioate?
S-[4-(4-nonoxyphenyl)phenyl] octanethioate has a molecular weight of 454.72 g/mol, XLogP of 9.46, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-nonoxyphenyl)phenyl] octanethioate is sourced from PubChem (CID 88624934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).