1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene

C21H27ClS — CID 71381764

IUPAC1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene
SMILESCC(C)(C)c1cc(C(Cl)Sc2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H27ClS/c1-20(2,3)16-12-15(13-17(14-16)21(4,5)6)19(22)23-18-10-8-7-9-11-18/h7-14,19H,1-6H3
InChIKeyVSIBRRMAZLNPHL-UHFFFAOYSA-N
MW346.97 g/mol
LogP7.31
Rot. Bonds3

About 1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene

1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene (PubChem CID 71381764) has the molecular formula C21H27ClS and a molecular weight of 346.97 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene
PubChem CID71381764
Molecular FormulaC21H27ClS
Molecular Weight346.97 g/mol
Exact Mass346.15
IUPAC Name1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene
SMILESCC(C)(C)c1cc(C(Cl)Sc2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H27ClS/c1-20(2,3)16-12-15(13-17(14-16)21(4,5)6)19(22)23-18-10-8-7-9-11-18/h7-14,19H,1-6H3
InChIKeyVSIBRRMAZLNPHL-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.97
LogP ≤ 57.31
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 1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene?
The IUPAC name of 1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene (CID 71381764) is 1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene.
What is the SMILES notation for 1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene?
The canonical SMILES for 1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene is CC(C)(C)c1cc(C(Cl)Sc2ccccc2)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene?
The InChIKey is VSIBRRMAZLNPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClS/c1-20(2,3)16-12-15(13-17(14-16)21(4,5)6)19(22)23-18-10-8-7-9-11-18/h7-14,19H,1-6H3.
What are the key properties of 1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene?
1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene has a molecular weight of 346.97 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene is sourced from PubChem (CID 71381764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).