2,4,8-trithiatricyclo[5.1.0.03,5]octane

C5H6S3 — CID 22931464

IUPAC2,4,8-trithiatricyclo[5.1.0.03,5]octane
SMILESC1C2SC2SC2SC12
InChIInChI=1S/C5H6S3/c1-2-4(6-2)8-5-3(1)7-5/h2-5H,1H2
InChIKeyJKEGMGQXXWQXQZ-UHFFFAOYSA-N
MW162.30 g/mol
LogP2.01
Rot. Bonds

About 2,4,8-trithiatricyclo[5.1.0.03,5]octane

2,4,8-trithiatricyclo[5.1.0.03,5]octane (PubChem CID 22931464) has the molecular formula C5H6S3 and a molecular weight of 162.30 g/mol. Its IUPAC name is 2,4,8-trithiatricyclo[5.1.0.03,5]octane.

Molecular Properties

Compound Name2,4,8-trithiatricyclo[5.1.0.03,5]octane
PubChem CID22931464
Molecular FormulaC5H6S3
Molecular Weight162.30 g/mol
Exact Mass161.96
IUPAC Name2,4,8-trithiatricyclo[5.1.0.03,5]octane
SMILESC1C2SC2SC2SC12
InChIInChI=1S/C5H6S3/c1-2-4(6-2)8-5-3(1)7-5/h2-5H,1H2
InChIKeyJKEGMGQXXWQXQZ-UHFFFAOYSA-N
XLogP2.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(thiiran-2-yl)-1,3-dithietane
CID 139938320
2,5-dithiabicyclo[2.1.0]pentane
CID 87692120
3,5-bis(thiiran-2-yl)-1,2,4-trithiane
CID 139938321
1,2-dimethanidylcyclopropane
CID 58892113
(1R,3S,7S,9R)-2-thiatricyclo[7.3.0.03,7]dodecane
CID 101020983
17-thiatetracyclo[8.7.0.03,8.011,16]heptadecane
CID 166041120
(1R,2S,3S,4S,6R,7R,9S,11S)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 11097258
(1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 15973165
2-methyl-7-thiabicyclo[2.2.1]heptane
CID 20805018
3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane
CID 172692298
3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane
CID 4522991
2,3-bis(thiiran-2-yl)thiirane;hydrate
CID 175321377

Frequently Asked Questions

What is the IUPAC name of 2,4,8-trithiatricyclo[5.1.0.03,5]octane?
The IUPAC name of 2,4,8-trithiatricyclo[5.1.0.03,5]octane (CID 22931464) is 2,4,8-trithiatricyclo[5.1.0.03,5]octane.
What is the SMILES notation for 2,4,8-trithiatricyclo[5.1.0.03,5]octane?
The canonical SMILES for 2,4,8-trithiatricyclo[5.1.0.03,5]octane is C1C2SC2SC2SC12.
What is the InChIKey of 2,4,8-trithiatricyclo[5.1.0.03,5]octane?
The InChIKey is JKEGMGQXXWQXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6S3/c1-2-4(6-2)8-5-3(1)7-5/h2-5H,1H2.
What are the key properties of 2,4,8-trithiatricyclo[5.1.0.03,5]octane?
2,4,8-trithiatricyclo[5.1.0.03,5]octane has a molecular weight of 162.30 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8-trithiatricyclo[5.1.0.03,5]octane is sourced from PubChem (CID 22931464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).