1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene

C9H10ClFOS — CID 129306706

IUPAC1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene
SMILESCSCOCc1c(F)cccc1Cl
InChIInChI=1S/C9H10ClFOS/c1-13-6-12-5-7-8(10)3-2-4-9(7)11/h2-4H,5-6H2,1H3
InChIKeyMDUAPOUWEWJAOB-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.32
Rot. Bonds4

About 1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene

1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene (PubChem CID 129306706) has the molecular formula C9H10ClFOS and a molecular weight of 220.70 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene
PubChem CID129306706
Molecular FormulaC9H10ClFOS
Molecular Weight220.70 g/mol
Exact Mass220.01
IUPAC Name1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene
SMILESCSCOCc1c(F)cccc1Cl
InChIInChI=1S/C9H10ClFOS/c1-13-6-12-5-7-8(10)3-2-4-9(7)11/h2-4H,5-6H2,1H3
InChIKeyMDUAPOUWEWJAOB-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 91718297
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2-[(2-chloro-6-fluorophenyl)methoxy]propane-1-thiol
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bromomethyl-[(2-chloro-6-fluorophenyl)methoxy]-dimethylsilane
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1-chloro-2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzene
CID 112613291
1-chloro-3-fluoro-2-[(3-methylphenoxy)methyl]benzene
CID 60627894
(2-chloro-6-fluorophenyl)methyl 2-aminopropanoate
CID 82115903
3-[(2-chloro-6-fluorophenyl)methoxy]-1,2,4,5-tetrafluorobenzene
CID 112813104
1-(2-chloro-6-fluorophenyl)-N-ethoxymethanamine
CID 60702242
CID 167462330
CID 167462330
1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]propan-1-amine
CID 61495804

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene (CID 129306706) is 1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene is CSCOCc1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene?
The InChIKey is MDUAPOUWEWJAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFOS/c1-13-6-12-5-7-8(10)3-2-4-9(7)11/h2-4H,5-6H2,1H3.
What are the key properties of 1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene?
1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene has a molecular weight of 220.70 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene is sourced from PubChem (CID 129306706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).