2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene

C9H9ClF2S — CID 114935314

IUPAC2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene
SMILESFc1cccc(F)c1CSCCCl
InChIInChI=1S/C9H9ClF2S/c10-4-5-13-6-7-8(11)2-1-3-9(7)12/h1-3H,4-6H2
InChIKeyHGQZRWKWQQRJCF-UHFFFAOYSA-N
MW222.69 g/mol
LogP3.44
Rot. Bonds4

About 2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene

2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene (PubChem CID 114935314) has the molecular formula C9H9ClF2S and a molecular weight of 222.69 g/mol. Its IUPAC name is 2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene
PubChem CID114935314
Molecular FormulaC9H9ClF2S
Molecular Weight222.69 g/mol
Exact Mass222.01
IUPAC Name2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene
SMILESFc1cccc(F)c1CSCCCl
InChIInChI=1S/C9H9ClF2S/c10-4-5-13-6-7-8(11)2-1-3-9(7)12/h1-3H,4-6H2
InChIKeyHGQZRWKWQQRJCF-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.69
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene
CID 106274003
1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene
CID 58974839
2-[(2,6-difluorophenyl)methyl]-1,3-difluorobenzene
CID 15013079
(2,6-difluorophenyl)methyl thiohypoiodite
CID 143620116
1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene
CID 78849252
2-(3-chloro-2-methylpropyl)-1,3-difluorobenzene
CID 18989689
2-(2-chloroethyl)-3-fluorophenol
CID 154073963
2-[(2-chloro-3-fluorophenyl)methylsulfanyl]ethanamine
CID 112652394
(2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049241
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2174897
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
2-(3-chloropropyl)-1-fluoro-3-methylbenzene
CID 118802920

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene?
The IUPAC name of 2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene (CID 114935314) is 2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene.
What is the SMILES notation for 2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene?
The canonical SMILES for 2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene is Fc1cccc(F)c1CSCCCl.
What is the InChIKey of 2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene?
The InChIKey is HGQZRWKWQQRJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2S/c10-4-5-13-6-7-8(11)2-1-3-9(7)12/h1-3H,4-6H2.
What are the key properties of 2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene?
2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene has a molecular weight of 222.69 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene is sourced from PubChem (CID 114935314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).