2-methoxypropane-1,1-dithiol

C4H10OS2 — CID 57186055

IUPAC2-methoxypropane-1,1-dithiol
SMILESCOC(C)C(S)S
InChIInChI=1S/C4H10OS2/c1-3(5-2)4(6)7/h3-4,6-7H,1-2H3
InChIKeyOREMOAOBCCDROQ-UHFFFAOYSA-N
MW138.26 g/mol
LogP1.21
Rot. Bonds2

About 2-methoxypropane-1,1-dithiol

2-methoxypropane-1,1-dithiol (PubChem CID 57186055) has the molecular formula C4H10OS2 and a molecular weight of 138.26 g/mol. Its IUPAC name is 2-methoxypropane-1,1-dithiol.

Molecular Properties

Compound Name2-methoxypropane-1,1-dithiol
PubChem CID57186055
Molecular FormulaC4H10OS2
Molecular Weight138.26 g/mol
Exact Mass138.02
IUPAC Name2-methoxypropane-1,1-dithiol
SMILESCOC(C)C(S)S
InChIInChI=1S/C4H10OS2/c1-3(5-2)4(6)7/h3-4,6-7H,1-2H3
InChIKeyOREMOAOBCCDROQ-UHFFFAOYSA-N
XLogP1.21
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxypropane-1,1-dithiol?
The IUPAC name of 2-methoxypropane-1,1-dithiol (CID 57186055) is 2-methoxypropane-1,1-dithiol.
What is the SMILES notation for 2-methoxypropane-1,1-dithiol?
The canonical SMILES for 2-methoxypropane-1,1-dithiol is COC(C)C(S)S.
What is the InChIKey of 2-methoxypropane-1,1-dithiol?
The InChIKey is OREMOAOBCCDROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10OS2/c1-3(5-2)4(6)7/h3-4,6-7H,1-2H3.
What are the key properties of 2-methoxypropane-1,1-dithiol?
2-methoxypropane-1,1-dithiol has a molecular weight of 138.26 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypropane-1,1-dithiol is sourced from PubChem (CID 57186055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).