3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol

C6H14O2S5 — CID 158611465

IUPAC3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol
SMILESO=S(=O)(CC(S)CS)CC(S)CS
InChIInChI=1S/C6H14O2S5/c7-13(8,3-5(11)1-9)4-6(12)2-10/h5-6,9-12H,1-4H2
InChIKeyHWWUBOVYWHWCPM-UHFFFAOYSA-N
MW278.51 g/mol
LogP0.86
Rot. Bonds6

About 3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol

3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol (PubChem CID 158611465) has the molecular formula C6H14O2S5 and a molecular weight of 278.51 g/mol. Its IUPAC name is 3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol.

Molecular Properties

Compound Name3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol
PubChem CID158611465
Molecular FormulaC6H14O2S5
Molecular Weight278.51 g/mol
Exact Mass277.96
IUPAC Name3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol
SMILESO=S(=O)(CC(S)CS)CC(S)CS
InChIInChI=1S/C6H14O2S5/c7-13(8,3-5(11)1-9)4-6(12)2-10/h5-6,9-12H,1-4H2
InChIKeyHWWUBOVYWHWCPM-UHFFFAOYSA-N
XLogP0.86
TPSA34.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.51
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 2,3-bis(sulfanyl)propane-1-sulfonate
CID 2724039
azanium 2,3-bis(sulfanyl)propane-1-sulfonate
CID 3018766
2,3-bis(sulfanyl)propyl 2,3-bis(sulfanyl)propane-1-sulfonate
CID 137350235
3-aminopropane-1,2-dithiol
CID 54490245
2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid
CID 90164998
3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol
CID 20502926
4-(sulfanylmethyl)pentane-1,1,5-trithiol
CID 90803732
sodium;1,2-bis(sulfanyl)ethanesulfonic acid;hydride
CID 174385432
pentane-1,2,5-trithiol
CID 87093666
2-fluoro-1-(2-fluoropropylsulfonyl)propane
CID 87624365
decane-1,2-dithiol
CID 11229528
3-(sulfanylmethylsulfanyl)propane-1,2-dithiol
CID 23503994

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol?
The IUPAC name of 3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol (CID 158611465) is 3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol.
What is the SMILES notation for 3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol?
The canonical SMILES for 3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol is O=S(=O)(CC(S)CS)CC(S)CS.
What is the InChIKey of 3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol?
The InChIKey is HWWUBOVYWHWCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S5/c7-13(8,3-5(11)1-9)4-6(12)2-10/h5-6,9-12H,1-4H2.
What are the key properties of 3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol?
3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol has a molecular weight of 278.51 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol is sourced from PubChem (CID 158611465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).