2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane

C12H20S6 — CID 87569266

IUPAC2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane
SMILESC1CC(SCC2CSC(CSC3CCS3)CS2)S1
InChIInChI=1S/C12H20S6/c1-3-13-11(1)17-7-9-5-16-10(6-15-9)8-18-12-2-4-14-12/h9-12H,1-8H2
InChIKeyNFTIXHSKEDZTPZ-UHFFFAOYSA-N
MW356.69 g/mol
LogP4.60
Rot. Bonds6

About 2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane

2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane (PubChem CID 87569266) has the molecular formula C12H20S6 and a molecular weight of 356.69 g/mol. Its IUPAC name is 2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane.

Molecular Properties

Compound Name2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane
PubChem CID87569266
Molecular FormulaC12H20S6
Molecular Weight356.69 g/mol
Exact Mass355.99
IUPAC Name2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane
SMILESC1CC(SCC2CSC(CSC3CCS3)CS2)S1
InChIInChI=1S/C12H20S6/c1-3-13-11(1)17-7-9-5-16-10(6-15-9)8-18-12-2-4-14-12/h9-12H,1-8H2
InChIKeyNFTIXHSKEDZTPZ-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.69
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane
CID 87188336
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
2-[[[(thiiran-2-ylmethyldisulfanyl)methyldisulfanyl]methyldisulfanyl]methyl]thiirane
CID 122441293
2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane
CID 146197998
2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane
CID 91512059
4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane
CID 71416070
[5-(hydroxymethyl)-1,4-dithian-2-yl]methanol
CID 22237254
2-(thiiran-2-ylsulfanylmethylsulfanyl)thiirane
CID 87238552
7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane
CID 91361630
diethyl-bis(thiiran-2-ylmethylsulfanyl)germane
CID 139986625
2-[1-[1-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]thiirane
CID 166746476

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane?
The IUPAC name of 2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane (CID 87569266) is 2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane.
What is the SMILES notation for 2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane?
The canonical SMILES for 2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane is C1CC(SCC2CSC(CSC3CCS3)CS2)S1.
What is the InChIKey of 2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane?
The InChIKey is NFTIXHSKEDZTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S6/c1-3-13-11(1)17-7-9-5-16-10(6-15-9)8-18-12-2-4-14-12/h9-12H,1-8H2.
What are the key properties of 2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane?
2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane has a molecular weight of 356.69 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane is sourced from PubChem (CID 87569266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).