O-(2-propoxyethyl) butylsulfanylmethanethioate

C10H20O2S2 — CID 19827511

IUPACO-(2-propoxyethyl) butylsulfanylmethanethioate
SMILESCCCCSC(=S)OCCOCCC
InChIInChI=1S/C10H20O2S2/c1-3-5-9-14-10(13)12-8-7-11-6-4-2/h3-9H2,1-2H3
InChIKeyMJEGPJFLDWSZQK-UHFFFAOYSA-N
MW236.40 g/mol
LogP3.25
Rot. Bonds8

About O-(2-propoxyethyl) butylsulfanylmethanethioate

O-(2-propoxyethyl) butylsulfanylmethanethioate (PubChem CID 19827511) has the molecular formula C10H20O2S2 and a molecular weight of 236.40 g/mol. Its IUPAC name is O-(2-propoxyethyl) butylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-propoxyethyl) butylsulfanylmethanethioate
PubChem CID19827511
Molecular FormulaC10H20O2S2
Molecular Weight236.40 g/mol
Exact Mass236.09
IUPAC NameO-(2-propoxyethyl) butylsulfanylmethanethioate
SMILESCCCCSC(=S)OCCOCCC
InChIInChI=1S/C10H20O2S2/c1-3-5-9-14-10(13)12-8-7-11-6-4-2/h3-9H2,1-2H3
InChIKeyMJEGPJFLDWSZQK-UHFFFAOYSA-N
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.25
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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Related Compounds

Carbonodithioic acid, O,O'-1,2-ethanediyl S,S'-bis(1-methylethyl) ester
CID 169087
1,6,9-Trioxa-3,12-dithiacyclotridecane
CID 129751682
Fluoro-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-dimethyl-lambda4-sulfane
CID 129214776
1,4,7,10-Tetraoxa-13,17-dithiacyclononadecane
CID 12250836
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethylsulfanyl]butane
CID 139212637
2-[2-(2-Methoxyethoxy)ethoxy]-1,3-dithiane
CID 14710172
8-Methyl-1,4-dioxa-7,10-dithiacyclododecane
CID 15932813
8-Butyl-1,4-dioxa-7,10-dithiacyclododecane
CID 15932814
6,9-Dioxa-3,12-dithiatetradecane
CID 4197967
O-ethyl 3-ethoxycarbothioylsulfanylpropylsulfanylmethanethioate
CID 12397721
1,4,7-Trioxa-10,16-dithiacyclooctadecane
CID 12626501
O-(2-ethoxyethyl) ethylsulfanylmethanethioate
CID 19827496

Frequently Asked Questions

What is the IUPAC name of O-(2-propoxyethyl) butylsulfanylmethanethioate?
The IUPAC name of O-(2-propoxyethyl) butylsulfanylmethanethioate (CID 19827511) is O-(2-propoxyethyl) butylsulfanylmethanethioate.
What is the SMILES notation for O-(2-propoxyethyl) butylsulfanylmethanethioate?
The canonical SMILES for O-(2-propoxyethyl) butylsulfanylmethanethioate is CCCCSC(=S)OCCOCCC.
What is the InChIKey of O-(2-propoxyethyl) butylsulfanylmethanethioate?
The InChIKey is MJEGPJFLDWSZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S2/c1-3-5-9-14-10(13)12-8-7-11-6-4-2/h3-9H2,1-2H3.
What are the key properties of O-(2-propoxyethyl) butylsulfanylmethanethioate?
O-(2-propoxyethyl) butylsulfanylmethanethioate has a molecular weight of 236.40 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-propoxyethyl) butylsulfanylmethanethioate is sourced from PubChem (CID 19827511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).