3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol

C73H146BrNO11S4 — CID 160786567

About 3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol

3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol (PubChem CID 160786567) has the molecular formula C73H146BrNO11S4 and a molecular weight of 1422.14 g/mol. Its IUPAC name is 3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol.

Molecular Properties

• Compound Name: 3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol
• PubChem CID: 160786567
• Molecular Formula: C73H146BrNO11S4
• Molecular Weight: 1422.14 g/mol
• Exact Mass: 1419.90
• IUPAC Name: 3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol
• SMILES: C=CCBr.C=CCCCCCCCCCOCCO.C=CCOCCOCCCCCCCCCCCS.C=CCOCCOCCCCCCCCCCCSC(C)=O.CC(=O)S.CC(=O)SCCCCCCCCCCCOCCO.CCN(CC)CC
• InChI: InChI=1S/C18H34O3S.C16H32O2S.C15H30O3S.C13H26O2.C6H15N.C3H5Br.C2H4OS/c1-3-13-20-15-16-21-14-11-9-7-5-4-6-8-10-12-17-22-18(2)19;1-2-12-17-14-15-18-13-10-8-6-4-3-5-7-9-11-16-19;1-15(17)19-14-10-8-6-4-2-3-5-7-9-12-18-13-11-16;1-2-3-4-5-6-7-8-9-10-12-15-13-11-14;1-4-7(5-2)6-3;1-2-3-4;1-2(3)4/h3H,1,4-17H2,2H3;2,19H,1,3-16H2;16H,2-14H2,1H3;2,14H,1,3-13H2;4-6H2,1-3H3;2H,1,3H2;1H3,(H,3,4)
• InChIKey: SBHBQLJTOIDKFC-UHFFFAOYSA-N
• XLogP: 20.11
• TPSA: 150.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 63
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.14
LogP ≤ 5	20.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol?

The IUPAC name of 3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol (CID 160786567) is 3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol.

What is the SMILES notation for 3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol?

The canonical SMILES for 3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol is C=CCBr.C=CCCCCCCCCCOCCO.C=CCOCCOCCCCCCCCCCCS.C=CCOCCOCCCCCCCCCCCSC(C)=O.CC(=O)S.CC(=O)SCCCCCCCCCCCOCCO.CCN(CC)CC.

What is the InChIKey of 3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol?

The InChIKey is SBHBQLJTOIDKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3S.C16H32O2S.C15H30O3S.C13H26O2.C6H15N.C3H5Br.C2H4OS/c1-3-13-20-15-16-21-14-11-9-7-5-4-6-8-10-12-17-22-18(2)19;1-2-12-17-14-15-18-13-10-8-6-4-3-5-7-9-11-16-19;1-15(17)19-14-10-8-6-4-2-3-5-7-9-12-18-13-11-16;1-2-3-4-5-6-7-8-9-10-12-15-13-11-14;1-4-7(5-2)6-3;1-2-3-4;1-2(3)4/h3H,1,4-17H2,2H3;2,19H,1,3-16H2;16H,2-14H2,1H3;2,14H,1,3-13H2;4-6H2,1-3H3;2H,1,3H2;1H3,(H,3,4).

What are the key properties of 3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol?

3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol has a molecular weight of 1422.14 g/mol, XLogP of 20.11, 63 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol is sourced from PubChem (CID 160786567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).