1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene

C10H11Cl2FS — CID 102622032

IUPAC1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene
SMILESFc1ccc(Cl)c(CSCCCCl)c1
InChIInChI=1S/C10H11Cl2FS/c11-4-1-5-14-7-8-6-9(13)2-3-10(8)12/h2-3,6H,1,4-5,7H2
InChIKeyUQNSVZKGZHQHCV-UHFFFAOYSA-N
MW253.17 g/mol
LogP4.34
Rot. Bonds5

About 1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene

1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene (PubChem CID 102622032) has the molecular formula C10H11Cl2FS and a molecular weight of 253.17 g/mol. Its IUPAC name is 1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene
PubChem CID102622032
Molecular FormulaC10H11Cl2FS
Molecular Weight253.17 g/mol
Exact Mass251.99
IUPAC Name1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene
SMILESFc1ccc(Cl)c(CSCCCCl)c1
InChIInChI=1S/C10H11Cl2FS/c11-4-1-5-14-7-8-6-9(13)2-3-10(8)12/h2-3,6H,1,4-5,7H2
InChIKeyUQNSVZKGZHQHCV-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 54.34
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

5-chloro-N-[(2-chloro-5-fluorophenyl)methyl]pentan-1-amine
CID 107319753
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol
CID 102604918
1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene
CID 102622034
2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene
CID 112815536
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124
3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine
CID 105371932
2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene
CID 5078531
methyl 2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]propanoate
CID 102616235
3-(2-chloroethoxy)-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 106306235
6-[(2-chloro-5-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 102616314
1-[(2-chloro-5-fluorophenyl)methyl]-3,5-dimethylpyrazole
CID 102620265
6-[(2-chloro-5-fluorophenyl)methylamino]hexan-1-ol
CID 107851583

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene?
The IUPAC name of 1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene (CID 102622032) is 1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene.
What is the SMILES notation for 1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene?
The canonical SMILES for 1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene is Fc1ccc(Cl)c(CSCCCCl)c1.
What is the InChIKey of 1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene?
The InChIKey is UQNSVZKGZHQHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2FS/c11-4-1-5-14-7-8-6-9(13)2-3-10(8)12/h2-3,6H,1,4-5,7H2.
What are the key properties of 1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene?
1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene has a molecular weight of 253.17 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene is sourced from PubChem (CID 102622032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).