O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate

C9H14OS2 — CID 14870033

IUPACO-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCC1(C)C=CCC1
InChIInChI=1S/C9H14OS2/c1-9(5-3-4-6-9)7-10-8(11)12-2/h3,5H,4,6-7H2,1-2H3
InChIKeySRDVEAHSSFJECP-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.01
Rot. Bonds2

About O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate

O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate (PubChem CID 14870033) has the molecular formula C9H14OS2 and a molecular weight of 202.34 g/mol. Its IUPAC name is O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate
PubChem CID14870033
Molecular FormulaC9H14OS2
Molecular Weight202.34 g/mol
Exact Mass202.05
IUPAC NameO-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCC1(C)C=CCC1
InChIInChI=1S/C9H14OS2/c1-9(5-3-4-6-9)7-10-8(11)12-2/h3,5H,4,6-7H2,1-2H3
InChIKeySRDVEAHSSFJECP-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate (CID 14870033) is O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate is CSC(=S)OCC1(C)C=CCC1.
What is the InChIKey of O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate?
The InChIKey is SRDVEAHSSFJECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS2/c1-9(5-3-4-6-9)7-10-8(11)12-2/h3,5H,4,6-7H2,1-2H3.
What are the key properties of O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate?
O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate has a molecular weight of 202.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 14870033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).