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

C11H13Cl2FS — CID 103042472

IUPAC2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene
SMILESCC(CCl)CSCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13Cl2FS/c1-8(5-12)6-15-7-9-2-3-11(14)10(13)4-9/h2-4,8H,5-7H2,1H3
InChIKeyCMFVQOMPNRFEMR-UHFFFAOYSA-N
MW267.20 g/mol
LogP4.59
Rot. Bonds5

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

2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene (PubChem CID 103042472) has the molecular formula C11H13Cl2FS and a molecular weight of 267.20 g/mol. Its IUPAC name is 2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene
PubChem CID103042472
Molecular FormulaC11H13Cl2FS
Molecular Weight267.20 g/mol
Exact Mass266.01
IUPAC Name2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene
SMILESCC(CCl)CSCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13Cl2FS/c1-8(5-12)6-15-7-9-2-3-11(14)10(13)4-9/h2-4,8H,5-7H2,1H3
InChIKeyCMFVQOMPNRFEMR-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

4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene
CID 103052232
methyl 2-amino-3-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoate
CID 103038131
2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid
CID 103037737
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
2-chloro-4-[(4-chlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 91657109
3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole
CID 86818498
2-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 91651316
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine
CID 103039245
4-(4-bromo-3-methylbutyl)-2-chloro-1-fluorobenzene
CID 103041716
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 103038887
(2S)-1-[(4-chlorophenyl)methylsulfanyl]propan-2-amine
CID 104971612

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene?
The IUPAC name of 2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene (CID 103042472) is 2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene.
What is the SMILES notation for 2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene?
The canonical SMILES for 2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene is CC(CCl)CSCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene?
The InChIKey is CMFVQOMPNRFEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2FS/c1-8(5-12)6-15-7-9-2-3-11(14)10(13)4-9/h2-4,8H,5-7H2,1H3.
What are the key properties of 2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene?
2-chloro-4-[(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 2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene is sourced from PubChem (CID 103042472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).