chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane

C32H45ClS3 — CID 145067958

About chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane

chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane (PubChem CID 145067958) has the molecular formula C32H45ClS3 and a molecular weight of 561.37 g/mol. Its IUPAC name is chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane.

Molecular Properties

• Compound Name: chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane
• PubChem CID: 145067958
• Molecular Formula: C32H45ClS3
• Molecular Weight: 561.37 g/mol
• Exact Mass: 560.24
• IUPAC Name: chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane
• SMILES: CCCCCCc1ccc2c(c1)sc1c3ccc(CCCCCCCCCCS(C)(C)Cl)cc3sc21
• InChI: InChI=1S/C32H45ClS3/c1-4-5-6-13-16-25-18-20-27-29(23-25)34-32-28-21-19-26(24-30(28)35-31(27)32)17-14-11-9-7-8-10-12-15-22-36(2,3)33/h18-21,23-24H,4-17,22H2,1-3H3
• InChIKey: WXTWXWQUVJFOQI-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.37
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane?

The IUPAC name of chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane (CID 145067958) is chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane.

What is the SMILES notation for chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane?

The canonical SMILES for chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane is CCCCCCc1ccc2c(c1)sc1c3ccc(CCCCCCCCCCS(C)(C)Cl)cc3sc21.

What is the InChIKey of chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane?

The InChIKey is WXTWXWQUVJFOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClS3/c1-4-5-6-13-16-25-18-20-27-29(23-25)34-32-28-21-19-26(24-30(28)35-31(27)32)17-14-11-9-7-8-10-12-15-22-36(2,3)33/h18-21,23-24H,4-17,22H2,1-3H3.

What are the key properties of chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane?

chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane has a molecular weight of 561.37 g/mol, XLogP of 12.27, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane is sourced from PubChem (CID 145067958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).