O-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate

C14H24OS3 — CID 141017195

IUPACO-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate
SMILESCCCCCCCCOC(=S)SCC1CC=CS1
InChIInChI=1S/C14H24OS3/c1-2-3-4-5-6-7-10-15-14(16)18-12-13-9-8-11-17-13/h8,11,13H,2-7,9-10,12H2,1H3
InChIKeyPZMKNJMBVHDGRW-UHFFFAOYSA-N
MW304.55 g/mol
LogP5.40
Rot. Bonds9

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

O-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate (PubChem CID 141017195) has the molecular formula C14H24OS3 and a molecular weight of 304.55 g/mol. Its IUPAC name is O-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate
PubChem CID141017195
Molecular FormulaC14H24OS3
Molecular Weight304.55 g/mol
Exact Mass304.10
IUPAC NameO-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate
SMILESCCCCCCCCOC(=S)SCC1CC=CS1
InChIInChI=1S/C14H24OS3/c1-2-3-4-5-6-7-10-15-14(16)18-12-13-9-8-11-17-13/h8,11,13H,2-7,9-10,12H2,1H3
InChIKeyPZMKNJMBVHDGRW-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.55
LogP ≤ 55.40
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-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate?
The IUPAC name of O-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate (CID 141017195) is O-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate.
What is the SMILES notation for O-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate?
The canonical SMILES for O-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate is CCCCCCCCOC(=S)SCC1CC=CS1.
What is the InChIKey of O-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate?
The InChIKey is PZMKNJMBVHDGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS3/c1-2-3-4-5-6-7-10-15-14(16)18-12-13-9-8-11-17-13/h8,11,13H,2-7,9-10,12H2,1H3.
What are the key properties of O-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate?
O-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate has a molecular weight of 304.55 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-octyl 2,3-dihydrothiophen-2-ylmethylsulfanylmethanethioate is sourced from PubChem (CID 141017195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).