bis(1-hydroxyprop-2-enylsulfanyl)methanethione

C7H10O2S3 — CID 88672612

IUPACbis(1-hydroxyprop-2-enylsulfanyl)methanethione
SMILESC=CC(O)SC(=S)SC(O)C=C
InChIInChI=1S/C7H10O2S3/c1-3-5(8)11-7(10)12-6(9)4-2/h3-6,8-9H,1-2H2
InChIKeyINLBVHIRFOXHFF-UHFFFAOYSA-N
MW222.36 g/mol
LogP1.75
Rot. Bonds4

About bis(1-hydroxyprop-2-enylsulfanyl)methanethione

bis(1-hydroxyprop-2-enylsulfanyl)methanethione (PubChem CID 88672612) has the molecular formula C7H10O2S3 and a molecular weight of 222.36 g/mol. Its IUPAC name is bis(1-hydroxyprop-2-enylsulfanyl)methanethione.

Molecular Properties

Compound Namebis(1-hydroxyprop-2-enylsulfanyl)methanethione
PubChem CID88672612
Molecular FormulaC7H10O2S3
Molecular Weight222.36 g/mol
Exact Mass221.98
IUPAC Namebis(1-hydroxyprop-2-enylsulfanyl)methanethione
SMILESC=CC(O)SC(=S)SC(O)C=C
InChIInChI=1S/C7H10O2S3/c1-3-5(8)11-7(10)12-6(9)4-2/h3-6,8-9H,1-2H2
InChIKeyINLBVHIRFOXHFF-UHFFFAOYSA-N
XLogP1.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxyprop-2-enylsulfanyl)methanethione?
The IUPAC name of bis(1-hydroxyprop-2-enylsulfanyl)methanethione (CID 88672612) is bis(1-hydroxyprop-2-enylsulfanyl)methanethione.
What is the SMILES notation for bis(1-hydroxyprop-2-enylsulfanyl)methanethione?
The canonical SMILES for bis(1-hydroxyprop-2-enylsulfanyl)methanethione is C=CC(O)SC(=S)SC(O)C=C.
What is the InChIKey of bis(1-hydroxyprop-2-enylsulfanyl)methanethione?
The InChIKey is INLBVHIRFOXHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S3/c1-3-5(8)11-7(10)12-6(9)4-2/h3-6,8-9H,1-2H2.
What are the key properties of bis(1-hydroxyprop-2-enylsulfanyl)methanethione?
bis(1-hydroxyprop-2-enylsulfanyl)methanethione has a molecular weight of 222.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxyprop-2-enylsulfanyl)methanethione is sourced from PubChem (CID 88672612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).