2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane

C12H20S3 — CID 87707092

IUPAC2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane
SMILESCCC(CC1CS1)(CC1CS1)CC1CS1
InChIInChI=1S/C12H20S3/c1-2-12(3-9-6-13-9,4-10-7-14-10)5-11-8-15-11/h9-11H,2-8H2,1H3
InChIKeyOAVJJHBOMPFFQE-UHFFFAOYSA-N
MW260.49 g/mol
LogP3.90
Rot. Bonds7

About 2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane

2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane (PubChem CID 87707092) has the molecular formula C12H20S3 and a molecular weight of 260.49 g/mol. Its IUPAC name is 2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane.

Molecular Properties

Compound Name2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane
PubChem CID87707092
Molecular FormulaC12H20S3
Molecular Weight260.49 g/mol
Exact Mass260.07
IUPAC Name2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane
SMILESCCC(CC1CS1)(CC1CS1)CC1CS1
InChIInChI=1S/C12H20S3/c1-2-12(3-9-6-13-9,4-10-7-14-10)5-11-8-15-11/h9-11H,2-8H2,1H3
InChIKeyOAVJJHBOMPFFQE-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.49
LogP ≤ 53.90
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-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane
CID 140676181
dimethyl-[2-(thiiran-2-yl)ethyl]borane
CID 20653692
2-(methoxymethyl)thiirane
CID 29837
5-ethyl-1,4-dithian-2-ol
CID 58105841
2,2-diethylbutan-1-amine;hydrochloride
CID 71756050
(2S)-2-(chloromethyl)thiirane
CID 7157115
diethyl-bis(thiiran-2-ylmethylsulfanyl)germane
CID 139986625
triethoxy(thiiran-2-ylmethyl)silane
CID 90108689
[5-(hydroxymethyl)-1,4-dithian-2-yl]methanol
CID 22237254
2-(cyclopentylmethyl)-2-ethylbutan-1-ol
CID 66058711
2-(cyclopropylmethyl)-2-ethyl-N,N-dimethylbutan-1-amine
CID 126698955
2-(cyclopentylmethyl)-2-ethylpropane-1,3-diol
CID 79449950

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane?
The IUPAC name of 2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane (CID 87707092) is 2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane.
What is the SMILES notation for 2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane?
The canonical SMILES for 2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane is CCC(CC1CS1)(CC1CS1)CC1CS1.
What is the InChIKey of 2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane?
The InChIKey is OAVJJHBOMPFFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S3/c1-2-12(3-9-6-13-9,4-10-7-14-10)5-11-8-15-11/h9-11H,2-8H2,1H3.
What are the key properties of 2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane?
2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane has a molecular weight of 260.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(thiiran-2-ylmethyl)butyl]thiirane is sourced from PubChem (CID 87707092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).