1,2,2-trichloropropylsulfanylbenzene

C9H9Cl3S — CID 13419822

IUPAC1,2,2-trichloropropylsulfanylbenzene
SMILESCC(Cl)(Cl)C(Cl)Sc1ccccc1
InChIInChI=1S/C9H9Cl3S/c1-9(11,12)8(10)13-7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeySPUWWUVUQMUHJH-UHFFFAOYSA-N
MW255.60 g/mol
LogP4.54
Rot. Bonds3

About 1,2,2-trichloropropylsulfanylbenzene

1,2,2-trichloropropylsulfanylbenzene (PubChem CID 13419822) has the molecular formula C9H9Cl3S and a molecular weight of 255.60 g/mol. Its IUPAC name is 1,2,2-trichloropropylsulfanylbenzene.

Molecular Properties

Compound Name1,2,2-trichloropropylsulfanylbenzene
PubChem CID13419822
Molecular FormulaC9H9Cl3S
Molecular Weight255.60 g/mol
Exact Mass253.95
IUPAC Name1,2,2-trichloropropylsulfanylbenzene
SMILESCC(Cl)(Cl)C(Cl)Sc1ccccc1
InChIInChI=1S/C9H9Cl3S/c1-9(11,12)8(10)13-7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeySPUWWUVUQMUHJH-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.60
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-trichloropropylsulfanylbenzene?
The IUPAC name of 1,2,2-trichloropropylsulfanylbenzene (CID 13419822) is 1,2,2-trichloropropylsulfanylbenzene.
What is the SMILES notation for 1,2,2-trichloropropylsulfanylbenzene?
The canonical SMILES for 1,2,2-trichloropropylsulfanylbenzene is CC(Cl)(Cl)C(Cl)Sc1ccccc1.
What is the InChIKey of 1,2,2-trichloropropylsulfanylbenzene?
The InChIKey is SPUWWUVUQMUHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3S/c1-9(11,12)8(10)13-7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of 1,2,2-trichloropropylsulfanylbenzene?
1,2,2-trichloropropylsulfanylbenzene has a molecular weight of 255.60 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trichloropropylsulfanylbenzene is sourced from PubChem (CID 13419822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).