1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene

C14H10ClF3OS — CID 13097729

IUPAC1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene
SMILESFC(F)(F)c1cccc(OCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H10ClF3OS/c15-11-4-6-13(7-5-11)20-9-19-12-3-1-2-10(8-12)14(16,17)18/h1-8H,9H2
InChIKeyHKDJZGNPMCSJAW-UHFFFAOYSA-N
MW318.75 g/mol
LogP5.49
Rot. Bonds4

About 1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene

1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene (PubChem CID 13097729) has the molecular formula C14H10ClF3OS and a molecular weight of 318.75 g/mol. Its IUPAC name is 1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene
PubChem CID13097729
Molecular FormulaC14H10ClF3OS
Molecular Weight318.75 g/mol
Exact Mass318.01
IUPAC Name1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene
SMILESFC(F)(F)c1cccc(OCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H10ClF3OS/c15-11-4-6-13(7-5-11)20-9-19-12-3-1-2-10(8-12)14(16,17)18/h1-8H,9H2
InChIKeyHKDJZGNPMCSJAW-UHFFFAOYSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.75
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Dichloro-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]benzene
CID 2744518
1-Chloro-4-(phenoxymethylsulfanyl)benzene
CID 12439510
1,3-Dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene
CID 164523741
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-chlorophenyl)sulfane
CID 162623263
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-chlorophenyl)sulfane
CID 162623314
1-(Phenylsulfanylmethoxy)-2-(trifluoromethyl)benzene
CID 177850354
4-Chloro-2-methoxy-1-[4-(trifluoromethyl)phenyl]sulfanylbenzene
CID 178346443
1-Chloro-4-[(4-methylphenoxy)methylsulfanyl]benzene
CID 12439511
1-[(Z)-2-chloro-2-phenylethenyl]sulfanyl-4-methoxybenzene
CID 14530390
1-[(Z)-1-chloro-2-phenylsulfanylethenyl]-4-methoxybenzene
CID 14530393
E-4-methoxystyryl 4-chlorophenyl sulfone
CID 9818097
Trifluoromethyl-p-chlorophenyl-p-anisylsulfonium hexafluoroantimonate
CID 16697961

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene?
The IUPAC name of 1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene (CID 13097729) is 1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene.
What is the SMILES notation for 1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene?
The canonical SMILES for 1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene is FC(F)(F)c1cccc(OCSc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene?
The InChIKey is HKDJZGNPMCSJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3OS/c15-11-4-6-13(7-5-11)20-9-19-12-3-1-2-10(8-12)14(16,17)18/h1-8H,9H2.
What are the key properties of 1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene?
1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene has a molecular weight of 318.75 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[[3-(trifluoromethyl)phenoxy]methylsulfanyl]benzene is sourced from PubChem (CID 13097729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).