1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane

C9H18S3 — CID 5352790

IUPAC1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane
SMILESC/C=C/SC(CC)SSCCC
InChIInChI=1S/C9H18S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4,7,9H,5-6,8H2,1-3H3/b7-4+
InChIKeyHWAMRUBZEUCVAJ-QPJJXVBHSA-N
MW222.44 g/mol
LogP4.78
Rot. Bonds7

About 1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane

1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane (PubChem CID 5352790) has the molecular formula C9H18S3 and a molecular weight of 222.44 g/mol. Its IUPAC name is 1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane.

Molecular Properties

Compound Name1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane
PubChem CID5352790
Molecular FormulaC9H18S3
Molecular Weight222.44 g/mol
Exact Mass222.06
IUPAC Name1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane
SMILESC/C=C/SC(CC)SSCCC
InChIInChI=1S/C9H18S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4,7,9H,5-6,8H2,1-3H3/b7-4+
InChIKeyHWAMRUBZEUCVAJ-QPJJXVBHSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.44
LogP ≤ 54.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane?
The IUPAC name of 1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane (CID 5352790) is 1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane.
What is the SMILES notation for 1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane?
The canonical SMILES for 1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane is C/C=C/SC(CC)SSCCC.
What is the InChIKey of 1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane?
The InChIKey is HWAMRUBZEUCVAJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H18S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4,7,9H,5-6,8H2,1-3H3/b7-4+.
What are the key properties of 1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane?
1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane has a molecular weight of 222.44 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-prop-1-enyl]sulfanyl-1-(propyldisulfanyl)propane is sourced from PubChem (CID 5352790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).