[(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene

C11H10Cl4S — CID 12687905

IUPAC[(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene
SMILESClC(SC/C=C/c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl4S/c12-10(11(13,14)15)16-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
InChIKeyODZCEGYWVFAPLZ-QPJJXVBHSA-N
MW316.08 g/mol
LogP5.37
Rot. Bonds4

About [(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene

[(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene (PubChem CID 12687905) has the molecular formula C11H10Cl4S and a molecular weight of 316.08 g/mol. Its IUPAC name is [(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene
PubChem CID12687905
Molecular FormulaC11H10Cl4S
Molecular Weight316.08 g/mol
Exact Mass313.93
IUPAC Name[(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene
SMILESClC(SC/C=C/c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl4S/c12-10(11(13,14)15)16-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
InChIKeyODZCEGYWVFAPLZ-QPJJXVBHSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.08
LogP ≤ 55.37
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

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CID 173164677
[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 5370626
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CID 66808272
1-phenyl-2-[(E)-3-phenylprop-2-enyl]sulfanylethanol
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[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
[(E)-3-prop-2-enylsulfanylprop-1-enyl]benzene
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chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium
CID 173397693
[(E)-1-chloro-4-phenylbut-3-enyl]benzene
CID 13252853
3-benzylsulfanylprop-1-enylbenzene
CID 71388292
[(E)-3-chloroprop-1-enyl]benzene;hydron
CID 174539817
3-(trichloromethylsulfinyl)prop-1-enylbenzene
CID 71350440
2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid
CID 23172742

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene?
The IUPAC name of [(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene (CID 12687905) is [(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene.
What is the SMILES notation for [(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene?
The canonical SMILES for [(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene is ClC(SC/C=C/c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene?
The InChIKey is ODZCEGYWVFAPLZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H10Cl4S/c12-10(11(13,14)15)16-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+.
What are the key properties of [(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene?
[(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene has a molecular weight of 316.08 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene is sourced from PubChem (CID 12687905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).