CID 58534111

C18H14ClF3OS — CID 58534111

IUPAC—
SMILES[CH]c1ccc(SCC(=C)COc2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C18H14ClF3OS/c1-12-3-8-17(16(19)9-12)24-11-13(2)10-23-15-6-4-14(5-7-15)18(20,21)22/h1,3-9H,2,10-11H2
InChIKeyBPOOEUPAZITHAK-UHFFFAOYSA-N
MW370.82 g/mol
LogP6.15
Rot. Bonds6

About CID 58534111

CID 58534111 (PubChem CID 58534111) has the molecular formula C18H14ClF3OS and a molecular weight of 370.82 g/mol.

Molecular Properties

Compound NameCID 58534111
PubChem CID58534111
Molecular FormulaC18H14ClF3OS
Molecular Weight370.82 g/mol
Exact Mass370.04
IUPAC Name—
SMILES[CH]c1ccc(SCC(=C)COc2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C18H14ClF3OS/c1-12-3-8-17(16(19)9-12)24-11-13(2)10-23-15-6-4-14(5-7-15)18(20,21)22/h1,3-9H,2,10-11H2
InChIKeyBPOOEUPAZITHAK-UHFFFAOYSA-N
XLogP6.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.82
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58534111?
The IUPAC name of CID 58534111 (CID 58534111) is not available.
What is the SMILES notation for CID 58534111?
The canonical SMILES for CID 58534111 is [CH]c1ccc(SCC(=C)COc2ccc(C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of CID 58534111?
The InChIKey is BPOOEUPAZITHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3OS/c1-12-3-8-17(16(19)9-12)24-11-13(2)10-23-15-6-4-14(5-7-15)18(20,21)22/h1,3-9H,2,10-11H2.
What are the key properties of CID 58534111?
CID 58534111 has a molecular weight of 370.82 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58534111 is sourced from PubChem (CID 58534111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).