1,3-bis(methylsulfanyl)propane;dithiolane;toluene

C15H26S4 — CID 143978801

IUPAC1,3-bis(methylsulfanyl)propane;dithiolane;toluene
SMILESC1CSSC1.CSCCCSC.Cc1ccccc1
InChIInChI=1S/C7H8.C5H12S2.C3H6S2/c1-7-5-3-2-4-6-7;1-6-4-3-5-7-2;1-2-4-5-3-1/h2-6H,1H3;3-5H2,1-2H3;1-3H2
InChIKeyITHLRSJIFPWMGW-UHFFFAOYSA-N
MW334.64 g/mol
LogP5.87
Rot. Bonds4

About 1,3-bis(methylsulfanyl)propane;dithiolane;toluene

1,3-bis(methylsulfanyl)propane;dithiolane;toluene (PubChem CID 143978801) has the molecular formula C15H26S4 and a molecular weight of 334.64 g/mol. Its IUPAC name is 1,3-bis(methylsulfanyl)propane;dithiolane;toluene.

Molecular Properties

Compound Name1,3-bis(methylsulfanyl)propane;dithiolane;toluene
PubChem CID143978801
Molecular FormulaC15H26S4
Molecular Weight334.64 g/mol
Exact Mass334.09
IUPAC Name1,3-bis(methylsulfanyl)propane;dithiolane;toluene
SMILESC1CSSC1.CSCCCSC.Cc1ccccc1
InChIInChI=1S/C7H8.C5H12S2.C3H6S2/c1-7-5-3-2-4-6-7;1-6-4-3-5-7-2;1-2-4-5-3-1/h2-6H,1H3;3-5H2,1-2H3;1-3H2
InChIKeyITHLRSJIFPWMGW-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.64
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(methylsulfanyl)propane;dithiolane;toluene?
The IUPAC name of 1,3-bis(methylsulfanyl)propane;dithiolane;toluene (CID 143978801) is 1,3-bis(methylsulfanyl)propane;dithiolane;toluene.
What is the SMILES notation for 1,3-bis(methylsulfanyl)propane;dithiolane;toluene?
The canonical SMILES for 1,3-bis(methylsulfanyl)propane;dithiolane;toluene is C1CSSC1.CSCCCSC.Cc1ccccc1.
What is the InChIKey of 1,3-bis(methylsulfanyl)propane;dithiolane;toluene?
The InChIKey is ITHLRSJIFPWMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H12S2.C3H6S2/c1-7-5-3-2-4-6-7;1-6-4-3-5-7-2;1-2-4-5-3-1/h2-6H,1H3;3-5H2,1-2H3;1-3H2.
What are the key properties of 1,3-bis(methylsulfanyl)propane;dithiolane;toluene?
1,3-bis(methylsulfanyl)propane;dithiolane;toluene has a molecular weight of 334.64 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(methylsulfanyl)propane;dithiolane;toluene is sourced from PubChem (CID 143978801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).