1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene

C18H21ClOS — CID 52513153

IUPAC1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene
SMILESCC(C)(C)c1ccc(C[S@](=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H21ClOS/c1-18(2,3)16-8-4-14(5-9-16)12-21(20)13-15-6-10-17(19)11-7-15/h4-11H,12-13H2,1-3H3/t21-/m0/s1
InChIKeyJVNZNVXRDCTPER-NRFANRHFSA-N
MW320.89 g/mol
LogP5.09
Rot. Bonds4

About 1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene

1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene (PubChem CID 52513153) has the molecular formula C18H21ClOS and a molecular weight of 320.89 g/mol. Its IUPAC name is 1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene
PubChem CID52513153
Molecular FormulaC18H21ClOS
Molecular Weight320.89 g/mol
Exact Mass320.10
IUPAC Name1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene
SMILESCC(C)(C)c1ccc(C[S@](=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H21ClOS/c1-18(2,3)16-8-4-14(5-9-16)12-21(20)13-15-6-10-17(19)11-7-15/h4-11H,12-13H2,1-3H3/t21-/m0/s1
InChIKeyJVNZNVXRDCTPER-NRFANRHFSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.89
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 51113119
2-[(4-tert-butylphenyl)methylsulfinyl]-N-(2,4-dichlorophenyl)acetamide
CID 1488229
1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene
CID 102104954
1-[(4-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
CID 47022745
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)propan-2-ol
CID 63410107
1-chloro-4-(decylsulfinylmethyl)benzene
CID 57212623
2-[(4-chlorophenyl)methylsulfinylmethyl]-4,5-dimethyl-1,3-oxazole
CID 75502277
3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64914967
2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid
CID 114790846

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene?
The IUPAC name of 1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene (CID 52513153) is 1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene is CC(C)(C)c1ccc(C[S@](=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene?
The InChIKey is JVNZNVXRDCTPER-NRFANRHFSA-N. The full InChI is InChI=1S/C18H21ClOS/c1-18(2,3)16-8-4-14(5-9-16)12-21(20)13-15-6-10-17(19)11-7-15/h4-11H,12-13H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene?
1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene has a molecular weight of 320.89 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene is sourced from PubChem (CID 52513153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).