4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide

C86H184N2O5S20 — CID 167617136

About 4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide

4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide (PubChem CID 167617136) has the molecular formula C86H184N2O5S20 and a molecular weight of 1967.77 g/mol. Its IUPAC name is 4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide.

Molecular Properties

• Compound Name: 4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide
• PubChem CID: 167617136
• Molecular Formula: C86H184N2O5S20
• Molecular Weight: 1967.77 g/mol
• Exact Mass: 1964.86
• IUPAC Name: 4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide
• SMILES: CC(=O)NCC(CCCS)(CCCS)CCCS.CC(CCCS)(CCCS)OCCCS.CC(O)(CCCS)CCCS.CCCC(CCCS)(CCCS)CCCS.CCCCCCC(CCCS)(CCCS)CCCS.CCNC(=O)C(CCCS)(CCCS)CCCS.CCOC(CCCS)(CCCS)CCCS
• InChI: InChI=1S/C16H34S3.2C13H27NOS3.C13H28S3.C12H26OS3.C11H24OS3.C8H18OS2/c1-2-3-4-5-9-16(10-6-13-17,11-7-14-18)12-8-15-19;1-12(15)14-11-13(5-2-8-16,6-3-9-17)7-4-10-18;1-2-14-12(15)13(6-3-9-16,7-4-10-17)8-5-11-18;1-2-6-13(7-3-10-14,8-4-11-15)9-5-12-16;1-2-13-12(6-3-9-14,7-4-10-15)8-5-11-16;1-11(5-2-8-13,6-3-9-14)12-7-4-10-15;1-8(9,4-2-6-10)5-3-7-11/h17-19H,2-15H2,1H3;2*16-18H,2-11H2,1H3,(H,14,15);14-16H,2-12H2,1H3;14-16H,2-11H2,1H3;13-15H,2-10H2,1H3;9-11H,2-7H2,1H3
• InChIKey: LXDCLKHAKAKHNJ-UHFFFAOYSA-N
• XLogP: 27.00
• TPSA: 96.89 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 25
• Rotatable Bonds: 74
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1967.77
LogP ≤ 5	27.00
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide?

The IUPAC name of 4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide (CID 167617136) is 4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide.

What is the SMILES notation for 4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide?

The canonical SMILES for 4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide is CC(=O)NCC(CCCS)(CCCS)CCCS.CC(CCCS)(CCCS)OCCCS.CC(O)(CCCS)CCCS.CCCC(CCCS)(CCCS)CCCS.CCCCCCC(CCCS)(CCCS)CCCS.CCNC(=O)C(CCCS)(CCCS)CCCS.CCOC(CCCS)(CCCS)CCCS.

What is the InChIKey of 4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide?

The InChIKey is LXDCLKHAKAKHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S3.2C13H27NOS3.C13H28S3.C12H26OS3.C11H24OS3.C8H18OS2/c1-2-3-4-5-9-16(10-6-13-17,11-7-14-18)12-8-15-19;1-12(15)14-11-13(5-2-8-16,6-3-9-17)7-4-10-18;1-2-14-12(15)13(6-3-9-16,7-4-10-17)8-5-11-18;1-2-6-13(7-3-10-14,8-4-11-15)9-5-12-16;1-2-13-12(6-3-9-14,7-4-10-15)8-5-11-16;1-11(5-2-8-13,6-3-9-14)12-7-4-10-15;1-8(9,4-2-6-10)5-3-7-11/h17-19H,2-15H2,1H3;2*16-18H,2-11H2,1H3,(H,14,15);14-16H,2-12H2,1H3;14-16H,2-11H2,1H3;13-15H,2-10H2,1H3;9-11H,2-7H2,1H3.

What are the key properties of 4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide?

4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide has a molecular weight of 1967.77 g/mol, XLogP of 27.00, 74 rotatable bonds, 23 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide is sourced from PubChem (CID 167617136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).