S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate

C23H26F2OS — CID 19436331

IUPACS-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate
SMILESCCCC1CCC(c2ccc(SC(=O)c3ccc(C(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H26F2OS/c1-2-3-16-4-6-17(7-5-16)18-12-14-21(15-13-18)27-23(26)20-10-8-19(9-11-20)22(24)25/h8-17,22H,2-7H2,1H3
InChIKeyKHCQGBORIOJWSH-UHFFFAOYSA-N
MW388.52 g/mol
LogP7.63
Rot. Bonds6

About S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate

S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate (PubChem CID 19436331) has the molecular formula C23H26F2OS and a molecular weight of 388.52 g/mol. Its IUPAC name is S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate.

Molecular Properties

Compound NameS-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate
PubChem CID19436331
Molecular FormulaC23H26F2OS
Molecular Weight388.52 g/mol
Exact Mass388.17
IUPAC NameS-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate
SMILESCCCC1CCC(c2ccc(SC(=O)c3ccc(C(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H26F2OS/c1-2-3-16-4-6-17(7-5-16)18-12-14-21(15-13-18)27-23(26)20-10-8-19(9-11-20)22(24)25/h8-17,22H,2-7H2,1H3
InChIKeyKHCQGBORIOJWSH-UHFFFAOYSA-N
XLogP7.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate
CID 70501855
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
1-(4-propylcyclohexyl)-4-(1,3,3,3-tetrafluoroprop-1-enyl)benzene
CID 123420497
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
CID 67808515
4-(difluoromethyl)benzenecarbothioic S-acid;O-[4-(4-heptylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate;O-[4-(4-hexylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate
CID 159446529
2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one
CID 22929005
1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione
CID 20503141
3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate
CID 18606933
N-(1-phenylethyl)-4-(4-propylcyclohexyl)benzamide
CID 3577393
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate?
The IUPAC name of S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate (CID 19436331) is S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate.
What is the SMILES notation for S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate?
The canonical SMILES for S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate is CCCC1CCC(c2ccc(SC(=O)c3ccc(C(F)F)cc3)cc2)CC1.
What is the InChIKey of S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate?
The InChIKey is KHCQGBORIOJWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2OS/c1-2-3-16-4-6-17(7-5-16)18-12-14-21(15-13-18)27-23(26)20-10-8-19(9-11-20)22(24)25/h8-17,22H,2-7H2,1H3.
What are the key properties of S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate?
S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate has a molecular weight of 388.52 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethyl)benzenecarbothioate is sourced from PubChem (CID 19436331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).