S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate

C31H45FO3S — CID 88645801

IUPACS-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate
SMILESCCCCCCCCCCCCOc1ccc(SC(=O)c2ccc(OCC(F)CCCC)cc2)cc1
InChIInChI=1S/C31H45FO3S/c1-3-5-7-8-9-10-11-12-13-14-24-34-28-20-22-30(23-21-28)36-31(33)26-16-18-29(19-17-26)35-25-27(32)15-6-4-2/h16-23,27H,3-15,24-25H2,1-2H3
InChIKeyXXWBQKSAQFOVIX-UHFFFAOYSA-N
MW516.76 g/mol
LogP9.83
Rot. Bonds20

About S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate

S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate (PubChem CID 88645801) has the molecular formula C31H45FO3S and a molecular weight of 516.76 g/mol. Its IUPAC name is S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate.

Molecular Properties

Compound NameS-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate
PubChem CID88645801
Molecular FormulaC31H45FO3S
Molecular Weight516.76 g/mol
Exact Mass516.31
IUPAC NameS-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate
SMILESCCCCCCCCCCCCOc1ccc(SC(=O)c2ccc(OCC(F)CCCC)cc2)cc1
InChIInChI=1S/C31H45FO3S/c1-3-5-7-8-9-10-11-12-13-14-24-34-28-20-22-30(23-21-28)36-31(33)26-16-18-29(19-17-26)35-25-27(32)15-6-4-2/h16-23,27H,3-15,24-25H2,1-2H3
InChIKeyXXWBQKSAQFOVIX-UHFFFAOYSA-N
XLogP9.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-octoxyphenyl) 4-(2-fluorodecoxy)benzenecarbothioate
CID 14297710
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543
S-(4-butylphenyl) 4-heptoxybenzenecarbothioate
CID 71394996
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 22844425
octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate
CID 100989041
bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate
CID 101002932
[4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate
CID 22168374
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146

Frequently Asked Questions

What is the IUPAC name of S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate?
The IUPAC name of S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate (CID 88645801) is S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate.
What is the SMILES notation for S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate?
The canonical SMILES for S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate is CCCCCCCCCCCCOc1ccc(SC(=O)c2ccc(OCC(F)CCCC)cc2)cc1.
What is the InChIKey of S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate?
The InChIKey is XXWBQKSAQFOVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FO3S/c1-3-5-7-8-9-10-11-12-13-14-24-34-28-20-22-30(23-21-28)36-31(33)26-16-18-29(19-17-26)35-25-27(32)15-6-4-2/h16-23,27H,3-15,24-25H2,1-2H3.
What are the key properties of S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate?
S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate has a molecular weight of 516.76 g/mol, XLogP of 9.83, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate is sourced from PubChem (CID 88645801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).