O-(2-ethoxyethyl) hexylsulfanylmethanethioate

C11H22O2S2 — CID 19827506

IUPACO-(2-ethoxyethyl) hexylsulfanylmethanethioate
SMILESCCCCCCSC(=S)OCCOCC
InChIInChI=1S/C11H22O2S2/c1-3-5-6-7-10-15-11(14)13-9-8-12-4-2/h3-10H2,1-2H3
InChIKeyYJSNCZFTKGAWCR-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.64
Rot. Bonds9

About O-(2-ethoxyethyl) hexylsulfanylmethanethioate

O-(2-ethoxyethyl) hexylsulfanylmethanethioate (PubChem CID 19827506) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is O-(2-ethoxyethyl) hexylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-ethoxyethyl) hexylsulfanylmethanethioate
PubChem CID19827506
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC NameO-(2-ethoxyethyl) hexylsulfanylmethanethioate
SMILESCCCCCCSC(=S)OCCOCC
InChIInChI=1S/C11H22O2S2/c1-3-5-6-7-10-15-11(14)13-9-8-12-4-2/h3-10H2,1-2H3
InChIKeyYJSNCZFTKGAWCR-UHFFFAOYSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.64
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
10,13-Dioxa-7,16-dithiadocosane
CID 71405848
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethylsulfanyl]butane
CID 139212637
8-Methyl-1,4-dioxa-7,10-dithiacyclododecane
CID 15932813
8-Butyl-1,4-dioxa-7,10-dithiacyclododecane
CID 15932814
10,13,16-Trioxa-7,19-dithiapentacosane
CID 71405847
1,4,7-Trioxa-10,16-dithiacyclooctadecane
CID 12626501
O-(2-methoxyethyl) octylsulfanylmethanethioate
CID 19827498
O-(2-propan-2-yloxyethyl) butylsulfanylmethanethioate
CID 19827500
O-(2-ethoxyethyl) octylsulfanylmethanethioate
CID 19827501
O-(2-ethoxyethyl) butylsulfanylmethanethioate
CID 19827502
O-(2-ethoxyethyl) decylsulfanylmethanethioate
CID 19827503

Frequently Asked Questions

What is the IUPAC name of O-(2-ethoxyethyl) hexylsulfanylmethanethioate?
The IUPAC name of O-(2-ethoxyethyl) hexylsulfanylmethanethioate (CID 19827506) is O-(2-ethoxyethyl) hexylsulfanylmethanethioate.
What is the SMILES notation for O-(2-ethoxyethyl) hexylsulfanylmethanethioate?
The canonical SMILES for O-(2-ethoxyethyl) hexylsulfanylmethanethioate is CCCCCCSC(=S)OCCOCC.
What is the InChIKey of O-(2-ethoxyethyl) hexylsulfanylmethanethioate?
The InChIKey is YJSNCZFTKGAWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S2/c1-3-5-6-7-10-15-11(14)13-9-8-12-4-2/h3-10H2,1-2H3.
What are the key properties of O-(2-ethoxyethyl) hexylsulfanylmethanethioate?
O-(2-ethoxyethyl) hexylsulfanylmethanethioate has a molecular weight of 250.43 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-ethoxyethyl) hexylsulfanylmethanethioate is sourced from PubChem (CID 19827506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).