4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate

C61H72F6O3S3 — CID 159446529

IUPAC4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate
SMILESCCCCCCC1CCC(c2ccc(OC(=S)c3ccc(C(F)F)cc3)cc2)CC1.CCCCCCCC1CCC(c2ccc(OC(=S)c3ccc(C(F)F)cc3)cc2)CC1.O=C(S)c1ccc(C(F)F)cc1
InChIInChI=1S/C27H34F2OS.C26H32F2OS.C8H6F2OS/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-16-18-25(19-17-22)30-27(31)24-14-12-23(13-15-24)26(28)29;1-2-3-4-5-6-19-7-9-20(10-8-19)21-15-17-24(18-16-21)29-26(30)23-13-11-22(12-14-23)25(27)28;9-7(10)5-1-3-6(4-2-5)8(11)12/h12-21,26H,2-11H2,1H3;11-20,25H,2-10H2,1H3;1-4,7H,(H,11,12)
InChIKeyLSVDXOPQZHCGFH-UHFFFAOYSA-N
MW1063.43 g/mol
LogP20.33
Rot. Bonds21

About 4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate

4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate (PubChem CID 159446529) has the molecular formula C61H72F6O3S3 and a molecular weight of 1063.43 g/mol. Its IUPAC name is 4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate.

Molecular Properties

Compound Name4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate
PubChem CID159446529
Molecular FormulaC61H72F6O3S3
Molecular Weight1063.43 g/mol
Exact Mass1062.45
IUPAC Name4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate
SMILESCCCCCCC1CCC(c2ccc(OC(=S)c3ccc(C(F)F)cc3)cc2)CC1.CCCCCCCC1CCC(c2ccc(OC(=S)c3ccc(C(F)F)cc3)cc2)CC1.O=C(S)c1ccc(C(F)F)cc1
InChIInChI=1S/C27H34F2OS.C26H32F2OS.C8H6F2OS/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-16-18-25(19-17-22)30-27(31)24-14-12-23(13-15-24)26(28)29;1-2-3-4-5-6-19-7-9-20(10-8-19)21-15-17-24(18-16-21)29-26(30)23-13-11-22(12-14-23)25(27)28;9-7(10)5-1-3-6(4-2-5)8(11)12/h12-21,26H,2-11H2,1H3;11-20,25H,2-10H2,1H3;1-4,7H,(H,11,12)
InChIKeyLSVDXOPQZHCGFH-UHFFFAOYSA-N
XLogP20.33
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.43
LogP ≤ 520.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate with MolForge

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Related Compounds

[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate?
The IUPAC name of 4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate (CID 159446529) is 4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate.
What is the SMILES notation for 4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate?
The canonical SMILES for 4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate is CCCCCCC1CCC(c2ccc(OC(=S)c3ccc(C(F)F)cc3)cc2)CC1.CCCCCCCC1CCC(c2ccc(OC(=S)c3ccc(C(F)F)cc3)cc2)CC1.O=C(S)c1ccc(C(F)F)cc1.
What is the InChIKey of 4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate?
The InChIKey is LSVDXOPQZHCGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2OS.C26H32F2OS.C8H6F2OS/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-16-18-25(19-17-22)30-27(31)24-14-12-23(13-15-24)26(28)29;1-2-3-4-5-6-19-7-9-20(10-8-19)21-15-17-24(18-16-21)29-26(30)23-13-11-22(12-14-23)25(27)28;9-7(10)5-1-3-6(4-2-5)8(11)12/h12-21,26H,2-11H2,1H3;11-20,25H,2-10H2,1H3;1-4,7H,(H,11,12).
What are the key properties of 4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate?
4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate has a molecular weight of 1063.43 g/mol, XLogP of 20.33, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate is sourced from PubChem (CID 159446529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).