2-(pent-3-yn-2-ylsulfanylmethyl)thiirane

C8H12S2 — CID 129164316

IUPAC2-(pent-3-yn-2-ylsulfanylmethyl)thiirane
SMILESCC#CC(C)SCC1CS1
InChIInChI=1S/C8H12S2/c1-3-4-7(2)9-5-8-6-10-8/h7-8H,5-6H2,1-2H3
InChIKeyGBPOHSJPQFTSSR-UHFFFAOYSA-N
MW172.32 g/mol
LogP2.25
Rot. Bonds3

About 2-(pent-3-yn-2-ylsulfanylmethyl)thiirane

2-(pent-3-yn-2-ylsulfanylmethyl)thiirane (PubChem CID 129164316) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is 2-(pent-3-yn-2-ylsulfanylmethyl)thiirane.

Molecular Properties

Compound Name2-(pent-3-yn-2-ylsulfanylmethyl)thiirane
PubChem CID129164316
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Name2-(pent-3-yn-2-ylsulfanylmethyl)thiirane
SMILESCC#CC(C)SCC1CS1
InChIInChI=1S/C8H12S2/c1-3-4-7(2)9-5-8-6-10-8/h7-8H,5-6H2,1-2H3
InChIKeyGBPOHSJPQFTSSR-UHFFFAOYSA-N
XLogP2.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[1-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]thiirane
CID 166746476
S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate
CID 56631173
dimethyl-bis[2-(thiiran-2-ylmethylsulfanyl)ethyl]silane
CID 139986636
2-[[[(thiiran-2-ylmethyldisulfanyl)methyldisulfanyl]methyldisulfanyl]methyl]thiirane
CID 122441293
diethyl-bis(thiiran-2-ylmethylsulfanyl)germane
CID 139986625
2,5-bis(thiiran-2-ylmethyldisulfanyl)-1,4-dithiane
CID 71416065
[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol
CID 57056579
4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane
CID 71416070
2-propan-2-ylthiirane;hydrochloride
CID 175181688
2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane
CID 87188336
2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane
CID 87569266
2-[(4-methylphenyl)sulfanylmethyl]thiirane
CID 12586379

Frequently Asked Questions

What is the IUPAC name of 2-(pent-3-yn-2-ylsulfanylmethyl)thiirane?
The IUPAC name of 2-(pent-3-yn-2-ylsulfanylmethyl)thiirane (CID 129164316) is 2-(pent-3-yn-2-ylsulfanylmethyl)thiirane.
What is the SMILES notation for 2-(pent-3-yn-2-ylsulfanylmethyl)thiirane?
The canonical SMILES for 2-(pent-3-yn-2-ylsulfanylmethyl)thiirane is CC#CC(C)SCC1CS1.
What is the InChIKey of 2-(pent-3-yn-2-ylsulfanylmethyl)thiirane?
The InChIKey is GBPOHSJPQFTSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S2/c1-3-4-7(2)9-5-8-6-10-8/h7-8H,5-6H2,1-2H3.
What are the key properties of 2-(pent-3-yn-2-ylsulfanylmethyl)thiirane?
2-(pent-3-yn-2-ylsulfanylmethyl)thiirane has a molecular weight of 172.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pent-3-yn-2-ylsulfanylmethyl)thiirane is sourced from PubChem (CID 129164316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).