ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate

C28H34F6O2S2 — CID 134360186

IUPACethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate
SMILESCCOC(=O)CC(C)(C)CC[C@H](CCSCc1ccc(C(F)(F)F)cc1)SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H34F6O2S2/c1-4-36-25(35)17-26(2,3)15-13-24(38-19-21-7-11-23(12-8-21)28(32,33)34)14-16-37-18-20-5-9-22(10-6-20)27(29,30)31/h5-12,24H,4,13-19H2,1-3H3/t24-/m1/s1
InChIKeyCXBMRDWVOHURGM-XMMPIXPASA-N
MW580.70 g/mol
LogP9.41
Rot. Bonds14

About ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate

ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate (PubChem CID 134360186) has the molecular formula C28H34F6O2S2 and a molecular weight of 580.70 g/mol. Its IUPAC name is ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate.

Molecular Properties

Compound Nameethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate
PubChem CID134360186
Molecular FormulaC28H34F6O2S2
Molecular Weight580.70 g/mol
Exact Mass580.19
IUPAC Nameethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate
SMILESCCOC(=O)CC(C)(C)CC[C@H](CCSCc1ccc(C(F)(F)F)cc1)SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H34F6O2S2/c1-4-36-25(35)17-26(2,3)15-13-24(38-19-21-7-11-23(12-8-21)28(32,33)34)14-16-37-18-20-5-9-22(10-6-20)27(29,30)31/h5-12,24H,4,13-19H2,1-3H3/t24-/m1/s1
InChIKeyCXBMRDWVOHURGM-XMMPIXPASA-N
XLogP9.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate?
The IUPAC name of ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate (CID 134360186) is ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate.
What is the SMILES notation for ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate?
The canonical SMILES for ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate is CCOC(=O)CC(C)(C)CC[C@H](CCSCc1ccc(C(F)(F)F)cc1)SCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate?
The InChIKey is CXBMRDWVOHURGM-XMMPIXPASA-N. The full InChI is InChI=1S/C28H34F6O2S2/c1-4-36-25(35)17-26(2,3)15-13-24(38-19-21-7-11-23(12-8-21)28(32,33)34)14-16-37-18-20-5-9-22(10-6-20)27(29,30)31/h5-12,24H,4,13-19H2,1-3H3/t24-/m1/s1.
What are the key properties of ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate?
ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate has a molecular weight of 580.70 g/mol, XLogP of 9.41, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate is sourced from PubChem (CID 134360186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).