2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol

C93H129N3O8S3 — CID 160691291

About 2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol

2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol (PubChem CID 160691291) has the molecular formula C93H129N3O8S3 and a molecular weight of 1513.27 g/mol. Its IUPAC name is 2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol.

Molecular Properties

• Compound Name: 2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol
• PubChem CID: 160691291
• Molecular Formula: C93H129N3O8S3
• Molecular Weight: 1513.27 g/mol
• Exact Mass: 1511.89
• IUPAC Name: 2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol
• SMILES: CCCC(O)c1cccc(CCC2CCCCO2)c1.CCCC(O)c1cccc(OCC2CCCCO2)c1.CCCCc1cccc(CCc2cccs2)c1.CCCCc1cccc(NCc2nccs2)c1.CCCCc1cccc(OCC2CCCCO2)c1.CCCCc1cccc(OCc2nccs2)c1
• InChI: InChI=1S/C17H26O2.C16H24O3.C16H24O2.C16H20S.C14H18N2S.C14H17NOS/c1-2-6-17(18)15-8-5-7-14(13-15)10-11-16-9-3-4-12-19-16;1-2-6-16(17)13-7-5-9-14(11-13)19-12-15-8-3-4-10-18-15;1-2-3-7-14-8-6-10-15(12-14)18-13-16-9-4-5-11-17-16;1-2-3-6-14-7-4-8-15(13-14)10-11-16-9-5-12-17-16;2*1-2-3-5-12-6-4-7-13(10-12)16-11-14-15-8-9-17-14/h5,7-8,13,16-18H,2-4,6,9-12H2,1H3;5,7,9,11,15-17H,2-4,6,8,10,12H2,1H3;6,8,10,12,16H,2-5,7,9,11,13H2,1H3;4-5,7-9,12-13H,2-3,6,10-11H2,1H3;4,6-10,16H,2-3,5,11H2,1H3;4,6-10H,2-3,5,11H2,1H3
• InChIKey: RPKZEODQRUNCKI-UHFFFAOYSA-N
• XLogP: 24.51
• TPSA: 133.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.27
LogP ≤ 5	24.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol?

The IUPAC name of 2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol (CID 160691291) is 2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol.

What is the SMILES notation for 2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol?

The canonical SMILES for 2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol is CCCC(O)c1cccc(CCC2CCCCO2)c1.CCCC(O)c1cccc(OCC2CCCCO2)c1.CCCCc1cccc(CCc2cccs2)c1.CCCCc1cccc(NCc2nccs2)c1.CCCCc1cccc(OCC2CCCCO2)c1.CCCCc1cccc(OCc2nccs2)c1.

What is the InChIKey of 2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol?

The InChIKey is RPKZEODQRUNCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2.C16H24O3.C16H24O2.C16H20S.C14H18N2S.C14H17NOS/c1-2-6-17(18)15-8-5-7-14(13-15)10-11-16-9-3-4-12-19-16;1-2-6-16(17)13-7-5-9-14(11-13)19-12-15-8-3-4-10-18-15;1-2-3-7-14-8-6-10-15(12-14)18-13-16-9-4-5-11-17-16;1-2-3-6-14-7-4-8-15(13-14)10-11-16-9-5-12-17-16;2*1-2-3-5-12-6-4-7-13(10-12)16-11-14-15-8-9-17-14/h5,7-8,13,16-18H,2-4,6,9-12H2,1H3;5,7,9,11,15-17H,2-4,6,8,10,12H2,1H3;6,8,10,12,16H,2-5,7,9,11,13H2,1H3;4-5,7-9,12-13H,2-3,6,10-11H2,1H3;4,6-10,16H,2-3,5,11H2,1H3;4,6-10H,2-3,5,11H2,1H3.

What are the key properties of 2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol?

2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol has a molecular weight of 1513.27 g/mol, XLogP of 24.51, 36 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-butylphenoxy)methyl]oxane;2-[(3-butylphenoxy)methyl]-1,3-thiazole;2-[2-(3-butylphenyl)ethyl]thiophene;3-butyl-N-(1,3-thiazol-2-ylmethyl)aniline;1-[3-[2-(oxan-2-yl)ethyl]phenyl]butan-1-ol;1-[3-(oxan-2-ylmethoxy)phenyl]butan-1-ol is sourced from PubChem (CID 160691291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).