[2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane

C21H28OS — CID 123724258

IUPAC[2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane
SMILESC=Cc1cc(C(C)(C)c2ccccc2)ccc1OS(C)(C)CC
InChIInChI=1S/C21H28OS/c1-7-17-16-19(14-15-20(17)22-23(5,6)8-2)21(3,4)18-12-10-9-11-13-18/h7,9-16H,1,8H2,2-6H3
InChIKeyXJVROPOHLJDCQF-UHFFFAOYSA-N
MW328.52 g/mol
LogP6.03
Rot. Bonds6

About [2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane

[2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane (PubChem CID 123724258) has the molecular formula C21H28OS and a molecular weight of 328.52 g/mol. Its IUPAC name is [2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane.

Molecular Properties

Compound Name[2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane
PubChem CID123724258
Molecular FormulaC21H28OS
Molecular Weight328.52 g/mol
Exact Mass328.19
IUPAC Name[2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane
SMILESC=Cc1cc(C(C)(C)c2ccccc2)ccc1OS(C)(C)CC
InChIInChI=1S/C21H28OS/c1-7-17-16-19(14-15-20(17)22-23(5,6)8-2)21(3,4)18-12-10-9-11-13-18/h7,9-16H,1,8H2,2-6H3
InChIKeyXJVROPOHLJDCQF-UHFFFAOYSA-N
XLogP6.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid
CID 139981573
[2-methyl-4-(2-phenylpropan-2-yl)phenyl] prop-2-enoate
CID 20820433
[2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
CID 87583736
2-phenylpropan-2-ylbenzene
CID 13065
2-ethenyl-4-(2-iodopropan-2-yl)-1-methoxybenzene
CID 118362054
2-ethenyl-4-(1-hydroxy-1-phenylpropyl)phenol
CID 143545360
2-methoxy-5-(2-phenylpropan-2-yl)aniline;hydrochloride
CID 2757944
ethane-1,2-diol;1-ethenoxy-4-(2-phenylpropan-2-yl)benzene
CID 66741878
[4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate
CID 59017577
1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene;1-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene
CID 159818582
bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane
CID 162462392
2-[2-hydroxy-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-4-(2-phenylpropan-2-yl)phenol
CID 14848714

Frequently Asked Questions

What is the IUPAC name of [2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane?
The IUPAC name of [2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane (CID 123724258) is [2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane.
What is the SMILES notation for [2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane?
The canonical SMILES for [2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane is C=Cc1cc(C(C)(C)c2ccccc2)ccc1OS(C)(C)CC.
What is the InChIKey of [2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane?
The InChIKey is XJVROPOHLJDCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28OS/c1-7-17-16-19(14-15-20(17)22-23(5,6)8-2)21(3,4)18-12-10-9-11-13-18/h7,9-16H,1,8H2,2-6H3.
What are the key properties of [2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane?
[2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane has a molecular weight of 328.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane is sourced from PubChem (CID 123724258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).