1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol

C₁₆H₃₄S₈ — CID 90895816

About 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol

1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol (PubChem CID 90895816) has the molecular formula C₁₆H₃₄S₈ and a molecular weight of 482.98 g/mol. Its IUPAC name is 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol.

Molecular Properties

• Compound Name: 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol
• PubChem CID: 90895816
• Molecular Formula: C₁₆H₃₄S₈
• Molecular Weight: 482.98 g/mol
• Exact Mass: 482.04
• IUPAC Name: 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol
• SMILES: CCC(S)SCC(CSCCSCC(C)S)SCCSCC(C)S
• InChI: InChI=1S/C16H34S8/c1-4-16(19)24-12-15(23-8-7-21-10-14(3)18)11-22-6-5-20-9-13(2)17/h13-19H,4-12H2,1-3H3
• InChIKey: BCIXKRXSOKJRLP-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 0.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.98
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol?

The IUPAC name of 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol (CID 90895816) is 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol.

What is the SMILES notation for 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol?

The canonical SMILES for 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol is CCC(S)SCC(CSCCSCC(C)S)SCCSCC(C)S.

What is the InChIKey of 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol?

The InChIKey is BCIXKRXSOKJRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S8/c1-4-16(19)24-12-15(23-8-7-21-10-14(3)18)11-22-6-5-20-9-13(2)17/h13-19H,4-12H2,1-3H3.

What are the key properties of 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol?

1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol has a molecular weight of 482.98 g/mol, XLogP of 6.32, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol is sourced from PubChem (CID 90895816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90895816 — identifiers, structure, computed properties (public domain)

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