ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane

C19H34N2S — CID 143497265

IUPACethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane
SMILESCC.CC.CCc1cc(Cn2ccnc2)cc(S(C)(C)C)c1
InChIInChI=1S/C15H22N2S.2C2H6/c1-5-13-8-14(11-17-7-6-16-12-17)10-15(9-13)18(2,3)4;2*1-2/h6-10,12H,5,11H2,1-4H3;2*1-2H3
InChIKeyXCYFRYYGYIEYRK-UHFFFAOYSA-N
MW322.56 g/mol
LogP5.60
Rot. Bonds4

About ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane

ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane (PubChem CID 143497265) has the molecular formula C19H34N2S and a molecular weight of 322.56 g/mol. Its IUPAC name is ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane.

Molecular Properties

Compound Nameethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane
PubChem CID143497265
Molecular FormulaC19H34N2S
Molecular Weight322.56 g/mol
Exact Mass322.24
IUPAC Nameethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane
SMILESCC.CC.CCc1cc(Cn2ccnc2)cc(S(C)(C)C)c1
InChIInChI=1S/C15H22N2S.2C2H6/c1-5-13-8-14(11-17-7-6-16-12-17)10-15(9-13)18(2,3)4;2*1-2/h6-10,12H,5,11H2,1-4H3;2*1-2H3
InChIKeyXCYFRYYGYIEYRK-UHFFFAOYSA-N
XLogP5.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.56
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-methylphenyl)methyl]imidazole;molecular hydrogen
CID 167543192
ethane;1-[(3-methyl-5-propan-2-ylphenyl)methyl]imidazole
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N-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]propan-1-amine
CID 105348525
ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride
CID 131722506
2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile
CID 10777278
1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide
CID 71812817
3,3-difluoro-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]butane-1-sulfonamide
CID 146108457
1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064098
3-(imidazol-1-ylmethyl)benzaldehyde
CID 10397537
1-[(2,3,4,5,6-pentamethylphenyl)methyl]imidazole
CID 53322953
1-[(5-bromothiophen-3-yl)methyl]imidazole
CID 130660230
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55852556

Frequently Asked Questions

What is the IUPAC name of ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane?
The IUPAC name of ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane (CID 143497265) is ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane.
What is the SMILES notation for ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane?
The canonical SMILES for ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane is CC.CC.CCc1cc(Cn2ccnc2)cc(S(C)(C)C)c1.
What is the InChIKey of ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane?
The InChIKey is XCYFRYYGYIEYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S.2C2H6/c1-5-13-8-14(11-17-7-6-16-12-17)10-15(9-13)18(2,3)4;2*1-2/h6-10,12H,5,11H2,1-4H3;2*1-2H3.
What are the key properties of ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane?
ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane has a molecular weight of 322.56 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane is sourced from PubChem (CID 143497265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).