4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid

C22H24F2OS — CID 88595770

IUPAC4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid
SMILESCCC1CCC(c2ccc(-c3cc(C(F)F)ccc3C(=O)S)cc2)CC1
InChIInChI=1S/C22H24F2OS/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)20-13-18(21(23)24)11-12-19(20)22(25)26/h7-15,21H,2-6H2,1H3,(H,25,26)
InChIKeyUUVDZBSLADAUGN-UHFFFAOYSA-N
MW374.50 g/mol
LogP7.05
Rot. Bonds5

About 4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid

4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid (PubChem CID 88595770) has the molecular formula C22H24F2OS and a molecular weight of 374.50 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid
PubChem CID88595770
Molecular FormulaC22H24F2OS
Molecular Weight374.50 g/mol
Exact Mass374.15
IUPAC Name4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid
SMILESCCC1CCC(c2ccc(-c3cc(C(F)F)ccc3C(=O)S)cc2)CC1
InChIInChI=1S/C22H24F2OS/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)20-13-18(21(23)24)11-12-19(20)22(25)26/h7-15,21H,2-6H2,1H3,(H,25,26)
InChIKeyUUVDZBSLADAUGN-UHFFFAOYSA-N
XLogP7.05
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.50
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-ethylcyclohexyl)phenyl]-2,4-difluorobenzene
CID 67806520
1-(4-ethylcyclohexyl)-4-[4-(1,2,2-trifluoropropyl)phenyl]benzene
CID 54084592
4-hydroxy-2-[4-(4-propylcyclohexyl)phenyl]benzoic acid
CID 67406965
1-(4-ethylcyclohexyl)-4-(2-fluorophenyl)benzene
CID 139911152
7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide
CID 91038245
1-chloro-2-[4-(4-ethylcyclohexyl)phenyl]benzene
CID 139911116
1-bromo-4-[4-(4-ethylcyclohexyl)phenyl]benzene
CID 170842748
2-phenyl-4-(4-propylcyclohexyl)benzoic acid
CID 154428118
5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene
CID 121324107
S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate
CID 19436331
1-[1,2-difluoro-2-(4-fluorophenyl)ethenyl]-4-(4-ethylcyclohexyl)benzene
CID 175685460
2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone
CID 102133235

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid?
The IUPAC name of 4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid (CID 88595770) is 4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid.
What is the SMILES notation for 4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid?
The canonical SMILES for 4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid is CCC1CCC(c2ccc(-c3cc(C(F)F)ccc3C(=O)S)cc2)CC1.
What is the InChIKey of 4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid?
The InChIKey is UUVDZBSLADAUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2OS/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)20-13-18(21(23)24)11-12-19(20)22(25)26/h7-15,21H,2-6H2,1H3,(H,25,26).
What are the key properties of 4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid?
4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid has a molecular weight of 374.50 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid is sourced from PubChem (CID 88595770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).