2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene

C14H11ClF2OS — CID 121413607

IUPAC2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene
SMILESCOc1ccc(CSc2ccc(F)c(Cl)c2F)cc1
InChIInChI=1S/C14H11ClF2OS/c1-18-10-4-2-9(3-5-10)8-19-12-7-6-11(16)13(15)14(12)17/h2-7H,8H2,1H3
InChIKeyAUCUUGLMUKUFOH-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.92
Rot. Bonds4

About 2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene

2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene (PubChem CID 121413607) has the molecular formula C14H11ClF2OS and a molecular weight of 300.76 g/mol. Its IUPAC name is 2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene.

Molecular Properties

Compound Name2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene
PubChem CID121413607
Molecular FormulaC14H11ClF2OS
Molecular Weight300.76 g/mol
Exact Mass300.02
IUPAC Name2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene
SMILESCOc1ccc(CSc2ccc(F)c(Cl)c2F)cc1
InChIInChI=1S/C14H11ClF2OS/c1-18-10-4-2-9(3-5-10)8-19-12-7-6-11(16)13(15)14(12)17/h2-7H,8H2,1H3
InChIKeyAUCUUGLMUKUFOH-UHFFFAOYSA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Ethane, 1-(4-methoxyphenyl)-1-phenylthio-
CID 3045428
2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 24755398
4-Fluorobenzyl 4-methoxyphenyl sulfide
CID 85650132
1,3-Dichloro-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]benzene
CID 2744518
1-[Benzenesulfonyl(fluoro)methyl]-4-methoxybenzene
CID 102258958
1-(4-Chlorophenylthio)methoxy-3-trifluoromethylbenzene
CID 13097729
1-Fluoro-4-[1-(4-methoxyphenyl)ethylsulfanyl]benzene
CID 51032604
1-[(E)-2-(4-fluorophenyl)sulfinylethenyl]-4-methoxybenzene
CID 57384940
1-fluoro-4-[(E)-2-(4-methoxyphenyl)sulfanylethenyl]benzene
CID 162407529
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-chlorophenyl)sulfane
CID 162623263
1-(2,2-Difluoro-1-phenylsulfanylethenyl)-4-methoxybenzene
CID 176422317
1-[(E)-1-chloro-2-(4-fluorophenyl)sulfonylethenyl]-4-methoxybenzene
CID 178336722

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene?
The IUPAC name of 2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene (CID 121413607) is 2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene.
What is the SMILES notation for 2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene?
The canonical SMILES for 2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene is COc1ccc(CSc2ccc(F)c(Cl)c2F)cc1.
What is the InChIKey of 2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene?
The InChIKey is AUCUUGLMUKUFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2OS/c1-18-10-4-2-9(3-5-10)8-19-12-7-6-11(16)13(15)14(12)17/h2-7H,8H2,1H3.
What are the key properties of 2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene?
2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene has a molecular weight of 300.76 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene is sourced from PubChem (CID 121413607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).