2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane

C9H16S4 — CID 175428279

IUPAC2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane
SMILESCC1CSC(C)(SC2CSC2)CS1
InChIInChI=1S/C9H16S4/c1-7-3-12-9(2,6-11-7)13-8-4-10-5-8/h7-8H,3-6H2,1-2H3
InChIKeyRWLBKYFJLBOITQ-UHFFFAOYSA-N
MW252.49 g/mol
LogP3.42
Rot. Bonds2

About 2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane

2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane (PubChem CID 175428279) has the molecular formula C9H16S4 and a molecular weight of 252.49 g/mol. Its IUPAC name is 2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane.

Molecular Properties

Compound Name2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane
PubChem CID175428279
Molecular FormulaC9H16S4
Molecular Weight252.49 g/mol
Exact Mass252.01
IUPAC Name2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane
SMILESCC1CSC(C)(SC2CSC2)CS1
InChIInChI=1S/C9H16S4/c1-7-3-12-9(2,6-11-7)13-8-4-10-5-8/h7-8H,3-6H2,1-2H3
InChIKeyRWLBKYFJLBOITQ-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.49
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane
CID 175508397
2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane
CID 175423124
3,3,4-trimethylthiolane
CID 66729923
sulfanyl-tris(thietan-3-ylsulfanyl)phosphanium
CID 87267405
2-methylthiirane;thiirane
CID 22367971
4,9-dimethyl-1,2,5,8,11,12-hexathiaspiro[5.6]dodecane
CID 18624302
(5R)-2-ethyl-2,5-dimethyl-1,4-oxathiane
CID 59062063
(4S)-3,3,4-trimethyldithiolane
CID 178050090
CID 58271566
CID 58271566
2-methyl-2-[2-(thiiran-2-yl)ethyl]thiirane
CID 87692171
(5S)-5,6,7-trimethyl-3-thia-1-azabicyclo[3.2.0]heptane
CID 126604213
CID 162401464
CID 162401464

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane?
The IUPAC name of 2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane (CID 175428279) is 2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane.
What is the SMILES notation for 2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane?
The canonical SMILES for 2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane is CC1CSC(C)(SC2CSC2)CS1.
What is the InChIKey of 2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane?
The InChIKey is RWLBKYFJLBOITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S4/c1-7-3-12-9(2,6-11-7)13-8-4-10-5-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane?
2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane has a molecular weight of 252.49 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane is sourced from PubChem (CID 175428279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).