3-(1-methylsulfanylethyldisulfanyl)prop-1-ene

C6H12S3 — CID 6429018

IUPAC3-(1-methylsulfanylethyldisulfanyl)prop-1-ene
SMILESC=CCSSC(C)SC
InChIInChI=1S/C6H12S3/c1-4-5-8-9-6(2)7-3/h4,6H,1,5H2,2-3H3
InChIKeyJLUAARRGSDKZGD-UHFFFAOYSA-N
MW180.36 g/mol
LogP3.26
Rot. Bonds5

About 3-(1-methylsulfanylethyldisulfanyl)prop-1-ene

3-(1-methylsulfanylethyldisulfanyl)prop-1-ene (PubChem CID 6429018) has the molecular formula C6H12S3 and a molecular weight of 180.36 g/mol. Its IUPAC name is 3-(1-methylsulfanylethyldisulfanyl)prop-1-ene.

Molecular Properties

Compound Name3-(1-methylsulfanylethyldisulfanyl)prop-1-ene
PubChem CID6429018
Molecular FormulaC6H12S3
Molecular Weight180.36 g/mol
Exact Mass180.01
IUPAC Name3-(1-methylsulfanylethyldisulfanyl)prop-1-ene
SMILESC=CCSSC(C)SC
InChIInChI=1S/C6H12S3/c1-4-5-8-9-6(2)7-3/h4,6H,1,5H2,2-3H3
InChIKeyJLUAARRGSDKZGD-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfanylethyldisulfanyl)prop-1-ene?
The IUPAC name of 3-(1-methylsulfanylethyldisulfanyl)prop-1-ene (CID 6429018) is 3-(1-methylsulfanylethyldisulfanyl)prop-1-ene.
What is the SMILES notation for 3-(1-methylsulfanylethyldisulfanyl)prop-1-ene?
The canonical SMILES for 3-(1-methylsulfanylethyldisulfanyl)prop-1-ene is C=CCSSC(C)SC.
What is the InChIKey of 3-(1-methylsulfanylethyldisulfanyl)prop-1-ene?
The InChIKey is JLUAARRGSDKZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S3/c1-4-5-8-9-6(2)7-3/h4,6H,1,5H2,2-3H3.
What are the key properties of 3-(1-methylsulfanylethyldisulfanyl)prop-1-ene?
3-(1-methylsulfanylethyldisulfanyl)prop-1-ene has a molecular weight of 180.36 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfanylethyldisulfanyl)prop-1-ene is sourced from PubChem (CID 6429018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).