O-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate

C10H16OS3 — CID 141017193

IUPACO-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate
SMILESCCCCOC(=S)SCC1CC=CS1
InChIInChI=1S/C10H16OS3/c1-2-3-6-11-10(12)14-8-9-5-4-7-13-9/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyUWWBUCQBLCEAIZ-UHFFFAOYSA-N
MW248.44 g/mol
LogP3.84
Rot. Bonds5

About O-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate

O-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate (PubChem CID 141017193) has the molecular formula C10H16OS3 and a molecular weight of 248.44 g/mol. Its IUPAC name is O-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate
PubChem CID141017193
Molecular FormulaC10H16OS3
Molecular Weight248.44 g/mol
Exact Mass248.04
IUPAC NameO-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate
SMILESCCCCOC(=S)SCC1CC=CS1
InChIInChI=1S/C10H16OS3/c1-2-3-6-11-10(12)14-8-9-5-4-7-13-9/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyUWWBUCQBLCEAIZ-UHFFFAOYSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate?
The IUPAC name of O-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate (CID 141017193) is O-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate.
What is the SMILES notation for O-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate?
The canonical SMILES for O-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate is CCCCOC(=S)SCC1CC=CS1.
What is the InChIKey of O-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate?
The InChIKey is UWWBUCQBLCEAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS3/c1-2-3-6-11-10(12)14-8-9-5-4-7-13-9/h4,7,9H,2-3,5-6,8H2,1H3.
What are the key properties of O-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate?
O-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate has a molecular weight of 248.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate is sourced from PubChem (CID 141017193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).