5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene

C20H25FOS — CID 52504953

IUPAC5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene
SMILESCc1cc(C(C)(C)C)cc(C)c1C[S@@](=O)Cc1cccc(F)c1
InChIInChI=1S/C20H25FOS/c1-14-9-17(20(3,4)5)10-15(2)19(14)13-23(22)12-16-7-6-8-18(21)11-16/h6-11H,12-13H2,1-5H3/t23-/m0/s1
InChIKeyCFDHELMVMSEDLV-QHCPKHFHSA-N
MW332.48 g/mol
LogP5.19
Rot. Bonds4

About 5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene

5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene (PubChem CID 52504953) has the molecular formula C20H25FOS and a molecular weight of 332.48 g/mol. Its IUPAC name is 5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene
PubChem CID52504953
Molecular FormulaC20H25FOS
Molecular Weight332.48 g/mol
Exact Mass332.16
IUPAC Name5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene
SMILESCc1cc(C(C)(C)C)cc(C)c1C[S@@](=O)Cc1cccc(F)c1
InChIInChI=1S/C20H25FOS/c1-14-9-17(20(3,4)5)10-15(2)19(14)13-23(22)12-16-7-6-8-18(21)11-16/h6-11H,12-13H2,1-5H3/t23-/m0/s1
InChIKeyCFDHELMVMSEDLV-QHCPKHFHSA-N
XLogP5.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene
CID 52504942
1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 47022782
1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 51113119
1-[(3-fluorophenyl)methylsulfinyl]propan-2-amine
CID 81189316
1-(4-chlorobutylsulfinylmethyl)-3-fluorobenzene
CID 10444728
3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64916747
2-[(R)-(3-fluorophenyl)methylsulfinyl]-N-(4-methylphenyl)acetamide
CID 95169391
1-fluoro-3-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 63791219
2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81174824
2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine
CID 95770869
2-[(3-fluorophenyl)methylsulfinyl]propanoic acid
CID 60981912
1-(4-tert-butylphenyl)-3-(3-fluorophenyl)propan-2-one
CID 63409516

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene?
The IUPAC name of 5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene (CID 52504953) is 5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene.
What is the SMILES notation for 5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene?
The canonical SMILES for 5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene is Cc1cc(C(C)(C)C)cc(C)c1C[S@@](=O)Cc1cccc(F)c1.
What is the InChIKey of 5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene?
The InChIKey is CFDHELMVMSEDLV-QHCPKHFHSA-N. The full InChI is InChI=1S/C20H25FOS/c1-14-9-17(20(3,4)5)10-15(2)19(14)13-23(22)12-16-7-6-8-18(21)11-16/h6-11H,12-13H2,1-5H3/t23-/m0/s1.
What are the key properties of 5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene?
5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene has a molecular weight of 332.48 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene is sourced from PubChem (CID 52504953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).