3-(trichloromethylsulfinyl)prop-1-enylbenzene

C10H9Cl3OS — CID 71350440

IUPAC3-(trichloromethylsulfinyl)prop-1-enylbenzene
SMILESO=S(CC=Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl3OS/c11-10(12,13)15(14)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
InChIKeyAYULHCIGKFXMAJ-UHFFFAOYSA-N
MW283.61 g/mol
LogP3.78
Rot. Bonds3

About 3-(trichloromethylsulfinyl)prop-1-enylbenzene

3-(trichloromethylsulfinyl)prop-1-enylbenzene (PubChem CID 71350440) has the molecular formula C10H9Cl3OS and a molecular weight of 283.61 g/mol. Its IUPAC name is 3-(trichloromethylsulfinyl)prop-1-enylbenzene.

Molecular Properties

Compound Name3-(trichloromethylsulfinyl)prop-1-enylbenzene
PubChem CID71350440
Molecular FormulaC10H9Cl3OS
Molecular Weight283.61 g/mol
Exact Mass281.94
IUPAC Name3-(trichloromethylsulfinyl)prop-1-enylbenzene
SMILESO=S(CC=Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl3OS/c11-10(12,13)15(14)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
InChIKeyAYULHCIGKFXMAJ-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.61
LogP ≤ 53.78
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

[(E)-3-(trifluoromethylsulfinyl)prop-1-enyl]benzene
CID 122223151
[(E)-3-[(S)-trifluoromethylsulfinyl]prop-1-enyl]benzene
CID 139248357
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
trichloromethyl 4-phenylbut-3-enoate
CID 142695705
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
N-tert-butyl-2-methyl-N-(3-phenylprop-2-enyl)propan-2-amine
CID 139724022
N-methyl-N-phenyl-2-[(E)-3-phenylprop-2-enyl]sulfinylpropanamide
CID 75407096
[(E)-3-chloroprop-1-enyl]benzene;hydron
CID 174539817
(R)-2-methyl-N-[(E)-3-phenylprop-2-enyl]propane-2-sulfinamide
CID 56954375
(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride
CID 88613948
N-formyl-N-[(E)-3-phenylprop-2-enyl]formamide
CID 10702807
(E)-5-phenylpent-4-enoic acid
CID 5370650

Frequently Asked Questions

What is the IUPAC name of 3-(trichloromethylsulfinyl)prop-1-enylbenzene?
The IUPAC name of 3-(trichloromethylsulfinyl)prop-1-enylbenzene (CID 71350440) is 3-(trichloromethylsulfinyl)prop-1-enylbenzene.
What is the SMILES notation for 3-(trichloromethylsulfinyl)prop-1-enylbenzene?
The canonical SMILES for 3-(trichloromethylsulfinyl)prop-1-enylbenzene is O=S(CC=Cc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(trichloromethylsulfinyl)prop-1-enylbenzene?
The InChIKey is AYULHCIGKFXMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3OS/c11-10(12,13)15(14)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2.
What are the key properties of 3-(trichloromethylsulfinyl)prop-1-enylbenzene?
3-(trichloromethylsulfinyl)prop-1-enylbenzene has a molecular weight of 283.61 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trichloromethylsulfinyl)prop-1-enylbenzene is sourced from PubChem (CID 71350440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).