2,5-bis(thiiran-2-ylmethyl)thiane

C11H18S3 — CID 87707145

IUPAC2,5-bis(thiiran-2-ylmethyl)thiane
SMILESC1CC(CC2CS2)SCC1CC1CS1
InChIInChI=1S/C11H18S3/c1-2-9(4-11-7-14-11)12-5-8(1)3-10-6-13-10/h8-11H,1-7H2
InChIKeyYNPDRACBXJYBBO-UHFFFAOYSA-N
MW246.47 g/mol
LogP3.51
Rot. Bonds4

About 2,5-bis(thiiran-2-ylmethyl)thiane

2,5-bis(thiiran-2-ylmethyl)thiane (PubChem CID 87707145) has the molecular formula C11H18S3 and a molecular weight of 246.47 g/mol. Its IUPAC name is 2,5-bis(thiiran-2-ylmethyl)thiane.

Molecular Properties

Compound Name2,5-bis(thiiran-2-ylmethyl)thiane
PubChem CID87707145
Molecular FormulaC11H18S3
Molecular Weight246.47 g/mol
Exact Mass246.06
IUPAC Name2,5-bis(thiiran-2-ylmethyl)thiane
SMILESC1CC(CC2CS2)SCC1CC1CS1
InChIInChI=1S/C11H18S3/c1-2-9(4-11-7-14-11)12-5-8(1)3-10-6-13-10/h8-11H,1-7H2
InChIKeyYNPDRACBXJYBBO-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.47
LogP ≤ 53.51
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-[[3-(thiiran-2-ylmethyl)cyclopentyl]methyl]thiirane
CID 87706863
2-[[3,5-bis(thiiran-2-ylmethyl)cyclohexyl]methyl]thiirane
CID 87707235
[5-(hydroxymethyl)-1,4-dithian-2-yl]methanol
CID 22237254
(2S)-2-(cyclohexylmethyl)thiolane
CID 132938767
2-(cyclooctylmethyl)thiolane
CID 163438638
2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane
CID 91512059
silane;2-(thiepan-2-ylmethyl)thiepane
CID 173274249
3-(dithietan-3-ylmethyl)dithietane
CID 18410063
2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane
CID 87569266
[4-(aminomethyl)cyclohexyl]methanamine
CID 158172497
[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol
CID 57056579
5-ethyl-1,4-dithian-2-ol
CID 58105841

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(thiiran-2-ylmethyl)thiane?
The IUPAC name of 2,5-bis(thiiran-2-ylmethyl)thiane (CID 87707145) is 2,5-bis(thiiran-2-ylmethyl)thiane.
What is the SMILES notation for 2,5-bis(thiiran-2-ylmethyl)thiane?
The canonical SMILES for 2,5-bis(thiiran-2-ylmethyl)thiane is C1CC(CC2CS2)SCC1CC1CS1.
What is the InChIKey of 2,5-bis(thiiran-2-ylmethyl)thiane?
The InChIKey is YNPDRACBXJYBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S3/c1-2-9(4-11-7-14-11)12-5-8(1)3-10-6-13-10/h8-11H,1-7H2.
What are the key properties of 2,5-bis(thiiran-2-ylmethyl)thiane?
2,5-bis(thiiran-2-ylmethyl)thiane has a molecular weight of 246.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(thiiran-2-ylmethyl)thiane is sourced from PubChem (CID 87707145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).