2-[(prop-2-enyldisulfanyl)methyl]thiirane

C6H10S3 — CID 139841839

IUPAC2-[(prop-2-enyldisulfanyl)methyl]thiirane
SMILESC=CCSSCC1CS1
InChIInChI=1S/C6H10S3/c1-2-3-8-9-5-6-4-7-6/h2,6H,1,3-5H2
InChIKeyUABBXMNFFLGIRD-UHFFFAOYSA-N
MW178.35 g/mol
LogP2.67
Rot. Bonds5

About 2-[(prop-2-enyldisulfanyl)methyl]thiirane

2-[(prop-2-enyldisulfanyl)methyl]thiirane (PubChem CID 139841839) has the molecular formula C6H10S3 and a molecular weight of 178.35 g/mol. Its IUPAC name is 2-[(prop-2-enyldisulfanyl)methyl]thiirane.

Molecular Properties

Compound Name2-[(prop-2-enyldisulfanyl)methyl]thiirane
PubChem CID139841839
Molecular FormulaC6H10S3
Molecular Weight178.35 g/mol
Exact Mass177.99
IUPAC Name2-[(prop-2-enyldisulfanyl)methyl]thiirane
SMILESC=CCSSCC1CS1
InChIInChI=1S/C6H10S3/c1-2-3-8-9-5-6-4-7-6/h2,6H,1,3-5H2
InChIKeyUABBXMNFFLGIRD-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.35
LogP ≤ 52.67
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene
CID 158435421
2-[[[(thiiran-2-ylmethyldisulfanyl)methyldisulfanyl]methyldisulfanyl]methyl]thiirane
CID 122441293
[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol
CID 57056579
3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran
CID 14223532
4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane
CID 71416070
2,5-bis(thiiran-2-ylmethyldisulfanyl)-1,4-dithiane
CID 71416065
4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine
CID 131995608
1,2-bis(prop-2-enyldisulfanyl)propane
CID 14223530
(2R,3S)-5-methyl-2-(prop-2-enyldisulfanyl)-3-[(prop-2-enyldisulfanyl)methyl]thiolane 1-oxide
CID 132526345
2,5-bis(ethenyl)-1,4-dithiane
CID 170403521
2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane
CID 87188336
2-[1-[1-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]thiirane
CID 166746476

Frequently Asked Questions

What is the IUPAC name of 2-[(prop-2-enyldisulfanyl)methyl]thiirane?
The IUPAC name of 2-[(prop-2-enyldisulfanyl)methyl]thiirane (CID 139841839) is 2-[(prop-2-enyldisulfanyl)methyl]thiirane.
What is the SMILES notation for 2-[(prop-2-enyldisulfanyl)methyl]thiirane?
The canonical SMILES for 2-[(prop-2-enyldisulfanyl)methyl]thiirane is C=CCSSCC1CS1.
What is the InChIKey of 2-[(prop-2-enyldisulfanyl)methyl]thiirane?
The InChIKey is UABBXMNFFLGIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S3/c1-2-3-8-9-5-6-4-7-6/h2,6H,1,3-5H2.
What are the key properties of 2-[(prop-2-enyldisulfanyl)methyl]thiirane?
2-[(prop-2-enyldisulfanyl)methyl]thiirane has a molecular weight of 178.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(prop-2-enyldisulfanyl)methyl]thiirane is sourced from PubChem (CID 139841839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).