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

C6H14OS4 — CID 20502926

IUPAC3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol
SMILESSCC(S)COCC(S)CS
InChIInChI=1S/C6H14OS4/c8-3-5(10)1-7-2-6(11)4-9/h5-6,8-11H,1-4H2
InChIKeyBMSBPGZQJSNNSA-UHFFFAOYSA-N
MW230.44 g/mol
LogP1.46
Rot. Bonds6

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

3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol (PubChem CID 20502926) has the molecular formula C6H14OS4 and a molecular weight of 230.44 g/mol. Its IUPAC name is 3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol.

Molecular Properties

Compound Name3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol
PubChem CID20502926
Molecular FormulaC6H14OS4
Molecular Weight230.44 g/mol
Exact Mass229.99
IUPAC Name3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol
SMILESSCC(S)COCC(S)CS
InChIInChI=1S/C6H14OS4/c8-3-5(10)1-7-2-6(11)4-9/h5-6,8-11H,1-4H2
InChIKeyBMSBPGZQJSNNSA-UHFFFAOYSA-N
XLogP1.46
TPSA9.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol
CID 21488227
2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol
CID 157362284
2,3-bis(sulfanyl)propyl 2,3-bis(sulfanyl)propane-1-sulfonate
CID 137350235
2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate
CID 174834058
3-aminopropane-1,2-dithiol
CID 54490245
2,3-bis(sulfanyl)propyl 2-methylprop-2-enoate
CID 54337333
pentane-1,2,5-trithiol
CID 87093666
3-ethoxy-2-sulfanylpropan-1-ol
CID 57205564
CID 155545800
CID 155545800
butane-1,2,3,4-tetrathiol
CID 18541669
3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol
CID 158611465
3-methoxy-2-methylpropane-1-thiol
CID 21429472

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol?
The IUPAC name of 3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol (CID 20502926) is 3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol.
What is the SMILES notation for 3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol?
The canonical SMILES for 3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol is SCC(S)COCC(S)CS.
What is the InChIKey of 3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol?
The InChIKey is BMSBPGZQJSNNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14OS4/c8-3-5(10)1-7-2-6(11)4-9/h5-6,8-11H,1-4H2.
What are the key properties of 3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol?
3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol has a molecular weight of 230.44 g/mol, XLogP of 1.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol is sourced from PubChem (CID 20502926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).