3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol

C12H24O3S6 — CID 57029044

IUPAC3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol
SMILESSCCCSC1OC(SCCCS)OC(SCCCS)O1
InChIInChI=1S/C12H24O3S6/c16-4-1-7-19-10-13-11(20-8-2-5-17)15-12(14-10)21-9-3-6-18/h10-12,16-18H,1-9H2
InChIKeyCBPGMBZVRRIBKC-UHFFFAOYSA-N
MW408.72 g/mol
LogP4.06
Rot. Bonds12

About 3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol

3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol (PubChem CID 57029044) has the molecular formula C12H24O3S6 and a molecular weight of 408.72 g/mol. Its IUPAC name is 3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol.

Molecular Properties

Compound Name3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol
PubChem CID57029044
Molecular FormulaC12H24O3S6
Molecular Weight408.72 g/mol
Exact Mass408.00
IUPAC Name3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol
SMILESSCCCSC1OC(SCCCS)OC(SCCCS)O1
InChIInChI=1S/C12H24O3S6/c16-4-1-7-19-10-13-11(20-8-2-5-17)15-12(14-10)21-9-3-6-18/h10-12,16-18H,1-9H2
InChIKeyCBPGMBZVRRIBKC-UHFFFAOYSA-N
XLogP4.06
TPSA27.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.72
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol with MolForge

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Related Compounds

3-(disulfanyl)propane-1-thiol
CID 101216787
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-sulfanylbutylsulfanyl)oxane-3,4,5-triol
CID 101204867
3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1-thiol
CID 139816250
2-(sulfanylmethylsulfanyl)ethanethiol;3-(sulfanylmethylsulfanyl)propane-1-thiol
CID 160544641
3-(sulfanylmethylsulfanylmethylsulfanyl)propane-1-thiol
CID 139816281
4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione
CID 10334325
tetracosane-1,24-dithiol
CID 87293915
octatriacontane-1,38-dithiol
CID 154319638
4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol
CID 175446478
11-sulfanylundecyl thiohypofluorite
CID 126693297
22-methylsulfanyldocosane-1-thiol
CID 153338809
nonane-1,9-dithiol;silver
CID 87575502

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol?
The IUPAC name of 3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol (CID 57029044) is 3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol.
What is the SMILES notation for 3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol?
The canonical SMILES for 3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol is SCCCSC1OC(SCCCS)OC(SCCCS)O1.
What is the InChIKey of 3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol?
The InChIKey is CBPGMBZVRRIBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S6/c16-4-1-7-19-10-13-11(20-8-2-5-17)15-12(14-10)21-9-3-6-18/h10-12,16-18H,1-9H2.
What are the key properties of 3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol?
3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol has a molecular weight of 408.72 g/mol, XLogP of 4.06, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis(3-sulfanylpropylsulfanyl)-1,3,5-trioxan-2-yl]sulfanyl]propane-1-thiol is sourced from PubChem (CID 57029044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).