methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene

C95H130N2O10S2 — CID 158993809

About methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene

methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene (PubChem CID 158993809) has the molecular formula C95H130N2O10S2 and a molecular weight of 1524.22 g/mol. Its IUPAC name is methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene.

Molecular Properties

• Compound Name: methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene
• PubChem CID: 158993809
• Molecular Formula: C95H130N2O10S2
• Molecular Weight: 1524.22 g/mol
• Exact Mass: 1522.92
• IUPAC Name: methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene
• SMILES: C.CCCOc1cccc(CCC2(O)CCSCC2)c1.CCCOc1cccc(CCC2CCCCO2)c1.CCCOc1cccc(CCc2ccccn2)c1.CCCOc1cccc(CCc2cccnc2)c1.CCCOc1cccc(CCc2cccs2)c1.CCCOc1cccc(OCC2CCCCO2)c1
• InChI: InChI=1S/2C16H19NO.C16H24O2S.C16H24O2.C15H22O3.C15H18OS.CH4/c1-2-11-18-16-7-3-5-14(12-16)8-9-15-6-4-10-17-13-15;1-2-12-18-16-8-5-6-14(13-16)9-10-15-7-3-4-11-17-15;1-2-10-18-15-5-3-4-14(13-15)6-7-16(17)8-11-19-12-9-16;1-2-11-17-16-8-5-6-14(13-16)9-10-15-7-3-4-12-18-15;1-2-9-16-13-7-5-8-14(11-13)18-12-15-6-3-4-10-17-15;1-2-10-16-14-6-3-5-13(12-14)8-9-15-7-4-11-17-15;/h3-7,10,12-13H,2,8-9,11H2,1H3;3-8,11,13H,2,9-10,12H2,1H3;3-5,13,17H,2,6-12H2,1H3;5-6,8,13,15H,2-4,7,9-12H2,1H3;5,7-8,11,15H,2-4,6,9-10,12H2,1H3;3-7,11-12H,2,8-10H2,1H3;1H4
• InChIKey: JQMJSWAVCVSZPA-UHFFFAOYSA-N
• XLogP: 23.34
• TPSA: 129.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1524.22
LogP ≤ 5	23.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene?

The IUPAC name of methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene (CID 158993809) is methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene.

What is the SMILES notation for methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene?

The canonical SMILES for methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene is C.CCCOc1cccc(CCC2(O)CCSCC2)c1.CCCOc1cccc(CCC2CCCCO2)c1.CCCOc1cccc(CCc2ccccn2)c1.CCCOc1cccc(CCc2cccnc2)c1.CCCOc1cccc(CCc2cccs2)c1.CCCOc1cccc(OCC2CCCCO2)c1.

What is the InChIKey of methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene?

The InChIKey is JQMJSWAVCVSZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19NO.C16H24O2S.C16H24O2.C15H22O3.C15H18OS.CH4/c1-2-11-18-16-7-3-5-14(12-16)8-9-15-6-4-10-17-13-15;1-2-12-18-16-8-5-6-14(13-16)9-10-15-7-3-4-11-17-15;1-2-10-18-15-5-3-4-14(13-15)6-7-16(17)8-11-19-12-9-16;1-2-11-17-16-8-5-6-14(13-16)9-10-15-7-3-4-12-18-15;1-2-9-16-13-7-5-8-14(11-13)18-12-15-6-3-4-10-17-15;1-2-10-16-14-6-3-5-13(12-14)8-9-15-7-4-11-17-15;/h3-7,10,12-13H,2,8-9,11H2,1H3;3-8,11,13H,2,9-10,12H2,1H3;3-5,13,17H,2,6-12H2,1H3;5-6,8,13,15H,2-4,7,9-12H2,1H3;5,7-8,11,15H,2-4,6,9-10,12H2,1H3;3-7,11-12H,2,8-10H2,1H3;1H4.

What are the key properties of methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene?

methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene has a molecular weight of 1524.22 g/mol, XLogP of 23.34, 36 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-[(3-propoxyphenoxy)methyl]oxane;2-[2-(3-propoxyphenyl)ethyl]oxane;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene is sourced from PubChem (CID 158993809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).