4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene

C11H13Cl2FS — CID 103052232

IUPAC4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene
SMILESCC(CCl)CSCc1cc(Cl)ccc1F
InChIInChI=1S/C11H13Cl2FS/c1-8(5-12)6-15-7-9-4-10(13)2-3-11(9)14/h2-4,8H,5-7H2,1H3
InChIKeyNWFOLMNVRPUTBT-UHFFFAOYSA-N
MW267.20 g/mol
LogP4.59
Rot. Bonds5

About 4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene

4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene (PubChem CID 103052232) has the molecular formula C11H13Cl2FS and a molecular weight of 267.20 g/mol. Its IUPAC name is 4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene.

Molecular Properties

Compound Name4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene
PubChem CID103052232
Molecular FormulaC11H13Cl2FS
Molecular Weight267.20 g/mol
Exact Mass266.01
IUPAC Name4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene
SMILESCC(CCl)CSCc1cc(Cl)ccc1F
InChIInChI=1S/C11H13Cl2FS/c1-8(5-12)6-15-7-9-4-10(13)2-3-11(9)14/h2-4,8H,5-7H2,1H3
InChIKeyNWFOLMNVRPUTBT-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene
CID 103042472
4-chloro-2-(ethylsulfanylmethyl)-1-fluorobenzene
CID 126990340
3-[(5-chloro-2-fluorophenyl)methylsulfanyl]propan-1-amine
CID 103046809
4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66103327
1,4-dichloro-2-(3-chloro-2-methylpropyl)benzene
CID 64664629
4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 114849731
1-(5-chloro-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 103048235
4-chloro-2-[2-(chloromethyl)pentyl]-1-fluorobenzene
CID 103051283
4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene
CID 103050213
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol
CID 102604918
4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene
CID 103050578
1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103050220

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene?
The IUPAC name of 4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene (CID 103052232) is 4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene.
What is the SMILES notation for 4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene?
The canonical SMILES for 4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene is CC(CCl)CSCc1cc(Cl)ccc1F.
What is the InChIKey of 4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene?
The InChIKey is NWFOLMNVRPUTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2FS/c1-8(5-12)6-15-7-9-4-10(13)2-3-11(9)14/h2-4,8H,5-7H2,1H3.
What are the key properties of 4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene?
4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene has a molecular weight of 267.20 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene is sourced from PubChem (CID 103052232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).