trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane

C15H32ClNa3S10 — CID 158040802

About trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane

trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane (PubChem CID 158040802) has the molecular formula C15H32ClNa3S10 and a molecular weight of 637.51 g/mol. Its IUPAC name is trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane.

Molecular Properties

• Compound Name: trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane
• PubChem CID: 158040802
• Molecular Formula: C15H32ClNa3S10
• Molecular Weight: 637.51 g/mol
• Exact Mass: 635.91
• IUPAC Name: trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane
• SMILES: CCl.SCCSCC(CS)SCCS.[Na+].[Na+].[Na+].[S-]CCSCC(C[S-])SCC[S-]
• InChI: InChI=1S/2C7H16S5.CH3Cl.3Na/c2*8-1-3-11-6-7(5-10)12-4-2-9;1-2;;;/h2*7-10H,1-6H2;1H3;;;/q;;;3*+1/p-3
• InChIKey: FIIFYKBMYHPDKY-UHFFFAOYSA-K
• XLogP: -4.06
• TPSA: 0.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.51
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane?

The IUPAC name of trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane (CID 158040802) is trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane.

What is the SMILES notation for trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane?

The canonical SMILES for trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane is CCl.SCCSCC(CS)SCCS.[Na+].[Na+].[Na+].[S-]CCSCC(C[S-])SCC[S-].

What is the InChIKey of trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane?

The InChIKey is FIIFYKBMYHPDKY-UHFFFAOYSA-K. The full InChI is InChI=1S/2C7H16S5.CH3Cl.3Na/c2*8-1-3-11-6-7(5-10)12-4-2-9;1-2;;;/h2*7-10H,1-6H2;1H3;;;/q;;;3*+1/p-3.

What are the key properties of trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane?

trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane has a molecular weight of 637.51 g/mol, XLogP of -4.06, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane is sourced from PubChem (CID 158040802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).