3,3-bis(thietan-3-ylsulfanyl)propanal

C9H14OS4 — CID 141069543

IUPAC3,3-bis(thietan-3-ylsulfanyl)propanal
SMILESO=CCC(SC1CSC1)SC1CSC1
InChIInChI=1S/C9H14OS4/c10-2-1-9(13-7-3-11-4-7)14-8-5-12-6-8/h2,7-9H,1,3-6H2
InChIKeyRDOMOUASUARXMA-UHFFFAOYSA-N
MW266.48 g/mol
LogP2.60
Rot. Bonds6

About 3,3-bis(thietan-3-ylsulfanyl)propanal

3,3-bis(thietan-3-ylsulfanyl)propanal (PubChem CID 141069543) has the molecular formula C9H14OS4 and a molecular weight of 266.48 g/mol. Its IUPAC name is 3,3-bis(thietan-3-ylsulfanyl)propanal.

Molecular Properties

Compound Name3,3-bis(thietan-3-ylsulfanyl)propanal
PubChem CID141069543
Molecular FormulaC9H14OS4
Molecular Weight266.48 g/mol
Exact Mass265.99
IUPAC Name3,3-bis(thietan-3-ylsulfanyl)propanal
SMILESO=CCC(SC1CSC1)SC1CSC1
InChIInChI=1S/C9H14OS4/c10-2-1-9(13-7-3-11-4-7)14-8-5-12-6-8/h2,7-9H,1,3-6H2
InChIKeyRDOMOUASUARXMA-UHFFFAOYSA-N
XLogP2.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sulfanyl-tris(thietan-3-ylsulfanyl)phosphanium
CID 87267405
3-[disulfanyl(disulfanylmethylsulfanyl)methyl]sulfanylthietane
CID 146197995
3-[bis(thietan-3-yldisulfanyl)methyldisulfanyl]thietane
CID 122441305
2-(thietan-3-yl)propanal
CID 83904839
2-cyclopropylbutanedial
CID 141171977
2-(thiiran-2-yl)acetaldehyde
CID 173123959
2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane
CID 146197998
2-(1,4-oxathian-2-yl)acetaldehyde
CID 10396960
1-(thietan-3-ylsulfanyl)heptane-4-thiol
CID 141069532
3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal
CID 175786674
(3R,4R)-3,4-dihydroxyhexanedial
CID 130673483
azane;3,3-dichloropropanal
CID 88605523

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(thietan-3-ylsulfanyl)propanal?
The IUPAC name of 3,3-bis(thietan-3-ylsulfanyl)propanal (CID 141069543) is 3,3-bis(thietan-3-ylsulfanyl)propanal.
What is the SMILES notation for 3,3-bis(thietan-3-ylsulfanyl)propanal?
The canonical SMILES for 3,3-bis(thietan-3-ylsulfanyl)propanal is O=CCC(SC1CSC1)SC1CSC1.
What is the InChIKey of 3,3-bis(thietan-3-ylsulfanyl)propanal?
The InChIKey is RDOMOUASUARXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS4/c10-2-1-9(13-7-3-11-4-7)14-8-5-12-6-8/h2,7-9H,1,3-6H2.
What are the key properties of 3,3-bis(thietan-3-ylsulfanyl)propanal?
3,3-bis(thietan-3-ylsulfanyl)propanal has a molecular weight of 266.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(thietan-3-ylsulfanyl)propanal is sourced from PubChem (CID 141069543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).