4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene

C16H16ClFO2S — CID 103050213

IUPAC4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene
SMILESCOC(OC)c1ccc(SCc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C16H16ClFO2S/c1-19-16(20-2)11-3-6-14(7-4-11)21-10-12-9-13(17)5-8-15(12)18/h3-9,16H,10H2,1-2H3
InChIKeyRLYGWXZGBKBFJJ-UHFFFAOYSA-N
MW326.82 g/mol
LogP5.06
Rot. Bonds6

About 4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene

4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene (PubChem CID 103050213) has the molecular formula C16H16ClFO2S and a molecular weight of 326.82 g/mol. Its IUPAC name is 4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene.

Molecular Properties

Compound Name4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene
PubChem CID103050213
Molecular FormulaC16H16ClFO2S
Molecular Weight326.82 g/mol
Exact Mass326.05
IUPAC Name4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene
SMILESCOC(OC)c1ccc(SCc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C16H16ClFO2S/c1-19-16(20-2)11-3-6-14(7-4-11)21-10-12-9-13(17)5-8-15(12)18/h3-9,16H,10H2,1-2H3
InChIKeyRLYGWXZGBKBFJJ-UHFFFAOYSA-N
XLogP5.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.82
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103050220
4-[(5-chloro-2-methoxyphenyl)methylsulfanyl]phenol
CID 60864407
4-chloro-2-[[4-(chloromethyl)phenyl]sulfanylmethyl]-1-methoxybenzene
CID 113373738
4-chloro-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91656407
4-chloro-2-(ethylsulfanylmethyl)-1-fluorobenzene
CID 126990340
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 91657414
4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene
CID 103052232
N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 114859726
[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114859715
5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]pyridin-2-amine
CID 43301933
4-[(2,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 54948936

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene?
The IUPAC name of 4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene (CID 103050213) is 4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene.
What is the SMILES notation for 4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene?
The canonical SMILES for 4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene is COC(OC)c1ccc(SCc2cc(Cl)ccc2F)cc1.
What is the InChIKey of 4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene?
The InChIKey is RLYGWXZGBKBFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFO2S/c1-19-16(20-2)11-3-6-14(7-4-11)21-10-12-9-13(17)5-8-15(12)18/h3-9,16H,10H2,1-2H3.
What are the key properties of 4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene?
4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene has a molecular weight of 326.82 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene is sourced from PubChem (CID 103050213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).