[2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol

C19H32S17 — CID 87096316

About [2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol

[2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol (PubChem CID 87096316) has the molecular formula C19H32S17 and a molecular weight of 805.60 g/mol. Its IUPAC name is [2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol.

Molecular Properties

• Compound Name: [2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol
• PubChem CID: 87096316
• Molecular Formula: C19H32S17
• Molecular Weight: 805.60 g/mol
• Exact Mass: 803.78
• IUPAC Name: [2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol
• SMILES: SCSC1CCSC(SC2CC(SC3SCCC(SCS)S3)(SC3SCCC(SCS)S3)SCS2)S1
• InChI: InChI=1S/C19H32S17/c20-8-26-12-1-4-23-16(31-12)34-15-7-19(30-11-29-15,35-17-24-5-2-13(32-17)27-9-21)36-18-25-6-3-14(33-18)28-10-22/h12-18,20-22H,1-11H2
• InChIKey: SWTVSBOHCIQXQZ-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 0.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.60
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	3
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 [2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol?

The IUPAC name of [2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol (CID 87096316) is [2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol.

What is the SMILES notation for [2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol?

The canonical SMILES for [2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol is SCSC1CCSC(SC2CC(SC3SCCC(SCS)S3)(SC3SCCC(SCS)S3)SCS2)S1.

What is the InChIKey of [2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol?

The InChIKey is SWTVSBOHCIQXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32S17/c20-8-26-12-1-4-23-16(31-12)34-15-7-19(30-11-29-15,35-17-24-5-2-13(32-17)27-9-21)36-18-25-6-3-14(33-18)28-10-22/h12-18,20-22H,1-11H2.

What are the key properties of [2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol?

[2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol has a molecular weight of 805.60 g/mol, XLogP of 11.29, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6,6-bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol is sourced from PubChem (CID 87096316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).