1-chloro-2-(3-chloropropylsulfanyl)benzene

C9H10Cl2S — CID 22048693

IUPAC1-chloro-2-(3-chloropropylsulfanyl)benzene
SMILESClCCCSc1ccccc1Cl
InChIInChI=1S/C9H10Cl2S/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,6-7H2
InChIKeyCJKMDEQMVRWVRR-UHFFFAOYSA-N
MW221.15 g/mol
LogP4.06
Rot. Bonds4

About 1-chloro-2-(3-chloropropylsulfanyl)benzene

1-chloro-2-(3-chloropropylsulfanyl)benzene (PubChem CID 22048693) has the molecular formula C9H10Cl2S and a molecular weight of 221.15 g/mol. Its IUPAC name is 1-chloro-2-(3-chloropropylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(3-chloropropylsulfanyl)benzene
PubChem CID22048693
Molecular FormulaC9H10Cl2S
Molecular Weight221.15 g/mol
Exact Mass219.99
IUPAC Name1-chloro-2-(3-chloropropylsulfanyl)benzene
SMILESClCCCSc1ccccc1Cl
InChIInChI=1S/C9H10Cl2S/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,6-7H2
InChIKeyCJKMDEQMVRWVRR-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.15
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-chloropropylsulfanyl)benzene?
The IUPAC name of 1-chloro-2-(3-chloropropylsulfanyl)benzene (CID 22048693) is 1-chloro-2-(3-chloropropylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-2-(3-chloropropylsulfanyl)benzene?
The canonical SMILES for 1-chloro-2-(3-chloropropylsulfanyl)benzene is ClCCCSc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(3-chloropropylsulfanyl)benzene?
The InChIKey is CJKMDEQMVRWVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2S/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,6-7H2.
What are the key properties of 1-chloro-2-(3-chloropropylsulfanyl)benzene?
1-chloro-2-(3-chloropropylsulfanyl)benzene has a molecular weight of 221.15 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-chloropropylsulfanyl)benzene is sourced from PubChem (CID 22048693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).