CID 58534102

C19H17F3O2S — CID 58534102

IUPAC—
SMILES[CH]Oc1ccc(SCC(=C)COc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C19H17F3O2S/c1-13(12-25-17-8-9-18(23-3)14(2)10-17)11-24-16-6-4-15(5-7-16)19(20,21)22/h3-10H,1,11-12H2,2H3
InChIKeyMHEWBHUPXWIIIZ-UHFFFAOYSA-N
MW366.40 g/mol
LogP5.79
Rot. Bonds7

About CID 58534102

CID 58534102 (PubChem CID 58534102) has the molecular formula C19H17F3O2S and a molecular weight of 366.40 g/mol.

Molecular Properties

Compound NameCID 58534102
PubChem CID58534102
Molecular FormulaC19H17F3O2S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name—
SMILES[CH]Oc1ccc(SCC(=C)COc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C19H17F3O2S/c1-13(12-25-17-8-9-18(23-3)14(2)10-17)11-24-16-6-4-15(5-7-16)19(20,21)22/h3-10H,1,11-12H2,2H3
InChIKeyMHEWBHUPXWIIIZ-UHFFFAOYSA-N
XLogP5.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.40
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Seladelpar
CID 11236126
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-[4-({3,3-Difluoro-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11282309
2-[2-Methyl-4-({3-methyl-2-[4-(trifluoromethyl)phenoxymethyl]but-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11293589
2-(4-{[(2E)-3-cyano-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}-2-methylphenoxy)acetic acid
CID 11316534
2-{2-Methyl-4-[({1-[4-(trifluoromethyl)phenoxymethyl]cyclopropyl}methyl)sulfanyl]phenoxy}acetic acid
CID 11339310
(S)-2-(4-(2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11351266
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276

Frequently Asked Questions

What is the IUPAC name of CID 58534102?
The IUPAC name of CID 58534102 (CID 58534102) is not available.
What is the SMILES notation for CID 58534102?
The canonical SMILES for CID 58534102 is [CH]Oc1ccc(SCC(=C)COc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of CID 58534102?
The InChIKey is MHEWBHUPXWIIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O2S/c1-13(12-25-17-8-9-18(23-3)14(2)10-17)11-24-16-6-4-15(5-7-16)19(20,21)22/h3-10H,1,11-12H2,2H3.
What are the key properties of CID 58534102?
CID 58534102 has a molecular weight of 366.40 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58534102 is sourced from PubChem (CID 58534102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).