[5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol

C15H30S17 — CID 23069282

About [5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol

[5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol (PubChem CID 23069282) has the molecular formula C15H30S17 and a molecular weight of 755.54 g/mol. Its IUPAC name is [5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol.

Molecular Properties

• Compound Name: [5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol
• PubChem CID: 23069282
• Molecular Formula: C15H30S17
• Molecular Weight: 755.54 g/mol
• Exact Mass: 753.76
• IUPAC Name: [5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol
• SMILES: SCSC1SCSC1CSC(SCS)C(SCS)SCSC(SCS)C(SCS)SCS
• InChI: InChI=1S/C15H30S17/c16-2-23-11-10(29-8-30-11)1-22-12(24-3-17)14(27-6-20)31-9-32-15(28-7-21)13(25-4-18)26-5-19/h10-21H,1-9H2
• InChIKey: DJTLWOYBXWJGGN-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 0.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	755.54
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 [5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol?

The IUPAC name of [5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol (CID 23069282) is [5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol.

What is the SMILES notation for [5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol?

The canonical SMILES for [5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol is SCSC1SCSC1CSC(SCS)C(SCS)SCSC(SCS)C(SCS)SCS.

What is the InChIKey of [5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol?

The InChIKey is DJTLWOYBXWJGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30S17/c16-2-23-11-10(29-8-30-11)1-22-12(24-3-17)14(27-6-20)31-9-32-15(28-7-21)13(25-4-18)26-5-19/h10-21H,1-9H2.

What are the key properties of [5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol?

[5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol has a molecular weight of 755.54 g/mol, XLogP of 9.30, 21 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[1,2-bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol is sourced from PubChem (CID 23069282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).