2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol

C9H22OS6 — CID 157362284

IUPAC2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol
SMILESCOCC(S)CS.SCC(CS)(CS)CS
InChIInChI=1S/C5H12S4.C4H10OS2/c6-1-5(2-7,3-8)4-9;1-5-2-4(7)3-6/h6-9H,1-4H2;4,6-7H,2-3H2,1H3
InChIKeyBITVYXWBTATBAM-UHFFFAOYSA-N
MW338.68 g/mol
LogP2.55
Rot. Bonds7

About 2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol

2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol (PubChem CID 157362284) has the molecular formula C9H22OS6 and a molecular weight of 338.68 g/mol. Its IUPAC name is 2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol.

Molecular Properties

Compound Name2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol
PubChem CID157362284
Molecular FormulaC9H22OS6
Molecular Weight338.68 g/mol
Exact Mass338.00
IUPAC Name2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol
SMILESCOCC(S)CS.SCC(CS)(CS)CS
InChIInChI=1S/C5H12S4.C4H10OS2/c6-1-5(2-7,3-8)4-9;1-5-2-4(7)3-6/h6-9H,1-4H2;4,6-7H,2-3H2,1H3
InChIKeyBITVYXWBTATBAM-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.68
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol
CID 20502926
2-(methoxymethyl)-2-(sulfanylmethyl)propane-1,3-dithiol
CID 24766495
3-methoxy-2-methylpropane-1-thiol
CID 21429472
(2S)-2,3-dimethoxypropane-1-thiol
CID 6540412
1-methoxypentane-3-thiol
CID 21429489
2,3-bis(sulfanyl)propyl 2,3-bis(sulfanyl)propane-1-sulfonate
CID 137350235
potassium 1-methoxypropan-2-olate
CID 142707794
aluminum tris(1-methoxypropan-2-olate)
CID 173049234
2,2-diethylbutane-1-thiol
CID 86158265
1-methoxypropan-2-yl 2-sulfanylpropanoate
CID 91488591
1,3-dimethoxy-2,2-bis(methoxymethyl)propane;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;1,3-dimethoxy-2-(methoxymethyl)propane
CID 158311699
CID 59269731
CID 59269731

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol?
The IUPAC name of 2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol (CID 157362284) is 2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol.
What is the SMILES notation for 2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol?
The canonical SMILES for 2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol is COCC(S)CS.SCC(CS)(CS)CS.
What is the InChIKey of 2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol?
The InChIKey is BITVYXWBTATBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S4.C4H10OS2/c6-1-5(2-7,3-8)4-9;1-5-2-4(7)3-6/h6-9H,1-4H2;4,6-7H,2-3H2,1H3.
What are the key properties of 2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol?
2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol has a molecular weight of 338.68 g/mol, XLogP of 2.55, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(sulfanylmethyl)propane-1,3-dithiol;3-methoxypropane-1,2-dithiol is sourced from PubChem (CID 157362284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).