1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene

C11H13Cl2FS — CID 102622034

IUPAC1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene
SMILESCC(CCCl)SCc1cc(F)ccc1Cl
InChIInChI=1S/C11H13Cl2FS/c1-8(4-5-12)15-7-9-6-10(14)2-3-11(9)13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyQLWQOALNABRPPX-UHFFFAOYSA-N
MW267.20 g/mol
LogP4.73
Rot. Bonds5

About 1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene

1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene (PubChem CID 102622034) has the molecular formula C11H13Cl2FS and a molecular weight of 267.20 g/mol. Its IUPAC name is 1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene
PubChem CID102622034
Molecular FormulaC11H13Cl2FS
Molecular Weight267.20 g/mol
Exact Mass266.01
IUPAC Name1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene
SMILESCC(CCCl)SCc1cc(F)ccc1Cl
InChIInChI=1S/C11H13Cl2FS/c1-8(4-5-12)15-7-9-6-10(14)2-3-11(9)13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyQLWQOALNABRPPX-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
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

3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene
CID 102622032
1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene
CID 102880125
1-chloro-2-(3-chlorobutyl)-4-fluorobenzene
CID 105395959
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol
CID 102604918
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine
CID 105371930
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 102620150
1-(2-chloro-5-fluorophenyl)-N-methylpentan-3-amine
CID 105395903
6-(2-chloro-5-fluorophenyl)-2-methylhexan-3-amine
CID 102620442
2-(4-bromohexyl)-1-chloro-4-fluorobenzene
CID 102620535
1-(2-chloro-5-fluorophenyl)propan-2-ylhydrazine
CID 102623253

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene?
The IUPAC name of 1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene (CID 102622034) is 1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene.
What is the SMILES notation for 1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene?
The canonical SMILES for 1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene is CC(CCCl)SCc1cc(F)ccc1Cl.
What is the InChIKey of 1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene?
The InChIKey is QLWQOALNABRPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2FS/c1-8(4-5-12)15-7-9-6-10(14)2-3-11(9)13/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene?
1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene has a molecular weight of 267.20 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene is sourced from PubChem (CID 102622034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).