1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene

C24H32F6S — CID 20750949

IUPAC1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene
SMILESCCCC1CCC(C2CCC(c3ccc(SC)c(C(F)(F)F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H32F6S/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-14-20(31-2)22(24(28,29)30)21(19)23(25,26)27/h13-18H,3-12H2,1-2H3
InChIKeyAVGIZAQMGSKJOL-UHFFFAOYSA-N
MW466.58 g/mol
LogP9.33
Rot. Bonds5

About 1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene

1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene (PubChem CID 20750949) has the molecular formula C24H32F6S and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene
PubChem CID20750949
Molecular FormulaC24H32F6S
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Name1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene
SMILESCCCC1CCC(C2CCC(c3ccc(SC)c(C(F)(F)F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H32F6S/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-14-20(31-2)22(24(28,29)30)21(19)23(25,26)27/h13-18H,3-12H2,1-2H3
InChIKeyAVGIZAQMGSKJOL-UHFFFAOYSA-N
XLogP9.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene?
The IUPAC name of 1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene (CID 20750949) is 1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene is CCCC1CCC(C2CCC(c3ccc(SC)c(C(F)(F)F)c3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene?
The InChIKey is AVGIZAQMGSKJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F6S/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-14-20(31-2)22(24(28,29)30)21(19)23(25,26)27/h13-18H,3-12H2,1-2H3.
What are the key properties of 1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene?
1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene has a molecular weight of 466.58 g/mol, XLogP of 9.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 20750949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).