1-(methyldisulfanyl)-1-propylsulfanylpropane

C7H16S3 — CID 528858

IUPAC1-(methyldisulfanyl)-1-propylsulfanylpropane
SMILESCCCSC(CC)SSC
InChIInChI=1S/C7H16S3/c1-4-6-9-7(5-2)10-8-3/h7H,4-6H2,1-3H3
InChIKeyQCPKKCRPPOQHIG-UHFFFAOYSA-N
MW196.41 g/mol
LogP3.88
Rot. Bonds6

About 1-(methyldisulfanyl)-1-propylsulfanylpropane

1-(methyldisulfanyl)-1-propylsulfanylpropane (PubChem CID 528858) has the molecular formula C7H16S3 and a molecular weight of 196.41 g/mol. Its IUPAC name is 1-(methyldisulfanyl)-1-propylsulfanylpropane.

Molecular Properties

Compound Name1-(methyldisulfanyl)-1-propylsulfanylpropane
PubChem CID528858
Molecular FormulaC7H16S3
Molecular Weight196.41 g/mol
Exact Mass196.04
IUPAC Name1-(methyldisulfanyl)-1-propylsulfanylpropane
SMILESCCCSC(CC)SSC
InChIInChI=1S/C7H16S3/c1-4-6-9-7(5-2)10-8-3/h7H,4-6H2,1-3H3
InChIKeyQCPKKCRPPOQHIG-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(methyldisulfanyl)-1-propylsulfanylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(methyldisulfanyl)-1-propylsulfanylpropane?
The IUPAC name of 1-(methyldisulfanyl)-1-propylsulfanylpropane (CID 528858) is 1-(methyldisulfanyl)-1-propylsulfanylpropane.
What is the SMILES notation for 1-(methyldisulfanyl)-1-propylsulfanylpropane?
The canonical SMILES for 1-(methyldisulfanyl)-1-propylsulfanylpropane is CCCSC(CC)SSC.
What is the InChIKey of 1-(methyldisulfanyl)-1-propylsulfanylpropane?
The InChIKey is QCPKKCRPPOQHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S3/c1-4-6-9-7(5-2)10-8-3/h7H,4-6H2,1-3H3.
What are the key properties of 1-(methyldisulfanyl)-1-propylsulfanylpropane?
1-(methyldisulfanyl)-1-propylsulfanylpropane has a molecular weight of 196.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methyldisulfanyl)-1-propylsulfanylpropane is sourced from PubChem (CID 528858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).