3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide

C27H33BCl2S — CID 139642206

IUPAC3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide
SMILESCC[B-](CC)(CC)c1ccccc1.[SH2+]CC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12Cl2S.C12H20B/c16-13-5-1-11(2-6-13)15(9-10-18)12-3-7-14(17)8-4-12;1-4-13(5-2,6-3)12-10-8-7-9-11-12/h1-9,18H,10H2;7-11H,4-6H2,1-3H3/q;-1/p+1
InChIKeyXIPOSJVHINRUNP-UHFFFAOYSA-O
MW471.35 g/mol
LogP7.84
Rot. Bonds7

About 3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide

3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide (PubChem CID 139642206) has the molecular formula C27H33BCl2S and a molecular weight of 471.35 g/mol. Its IUPAC name is 3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide.

Molecular Properties

Compound Name3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide
PubChem CID139642206
Molecular FormulaC27H33BCl2S
Molecular Weight471.35 g/mol
Exact Mass470.18
IUPAC Name3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide
SMILESCC[B-](CC)(CC)c1ccccc1.[SH2+]CC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12Cl2S.C12H20B/c16-13-5-1-11(2-6-13)15(9-10-18)12-3-7-14(17)8-4-12;1-4-13(5-2,6-3)12-10-8-7-9-11-12/h1-9,18H,10H2;7-11H,4-6H2,1-3H3/q;-1/p+1
InChIKeyXIPOSJVHINRUNP-UHFFFAOYSA-O
XLogP7.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-chlorophenyl)-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 20838904
1-chloro-4-[(E)-4-(2-methylphenyl)-1-phenylbut-1-enyl]benzene
CID 101266907
1-chloro-4-(3,3-diphenylprop-2-enyl)benzene
CID 174797148
1-chloro-4-[4-(4-methoxyphenyl)-1-phenylbut-1-enyl]benzene
CID 71377877
1-methyl-4-[(E)-1-phenylbut-1-enyl]benzene
CID 102093677
[(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate
CID 102243525
1-chloro-4-(1,2-diphenylethenyl)benzene
CID 58695106
1-chloro-4-[(E)-1-phenylbut-1-en-2-yl]benzene
CID 138980853
2-[(Z)-1-(4-chlorophenyl)pent-1-enyl]pyridine
CID 121005200
2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68577510
4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid
CID 71419576
1-chloro-4-[1-(4-chlorophenyl)-2-methoxyethenyl]benzene
CID 157400104

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide?
The IUPAC name of 3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide (CID 139642206) is 3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide.
What is the SMILES notation for 3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide?
The canonical SMILES for 3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide is CC[B-](CC)(CC)c1ccccc1.[SH2+]CC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide?
The InChIKey is XIPOSJVHINRUNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12Cl2S.C12H20B/c16-13-5-1-11(2-6-13)15(9-10-18)12-3-7-14(17)8-4-12;1-4-13(5-2,6-3)12-10-8-7-9-11-12/h1-9,18H,10H2;7-11H,4-6H2,1-3H3/q;-1/p+1.
What are the key properties of 3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide?
3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide has a molecular weight of 471.35 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-chlorophenyl)prop-2-enylsulfanium;triethyl(phenyl)boranuide is sourced from PubChem (CID 139642206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).