ethyl 2-(3,7-dimethyloctylsulfanyl)acetate

C14H28O2S — CID 10332851

IUPACethyl 2-(3,7-dimethyloctylsulfanyl)acetate
SMILESCCOC(=O)CSCCC(C)CCCC(C)C
InChIInChI=1S/C14H28O2S/c1-5-16-14(15)11-17-10-9-13(4)8-6-7-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyROMMDJMQGOBPMP-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.14
Rot. Bonds10

About ethyl 2-(3,7-dimethyloctylsulfanyl)acetate

ethyl 2-(3,7-dimethyloctylsulfanyl)acetate (PubChem CID 10332851) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is ethyl 2-(3,7-dimethyloctylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,7-dimethyloctylsulfanyl)acetate
PubChem CID10332851
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Nameethyl 2-(3,7-dimethyloctylsulfanyl)acetate
SMILESCCOC(=O)CSCCC(C)CCCC(C)C
InChIInChI=1S/C14H28O2S/c1-5-16-14(15)11-17-10-9-13(4)8-6-7-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyROMMDJMQGOBPMP-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,7-dimethyloctylsulfanyl)acetate?
The IUPAC name of ethyl 2-(3,7-dimethyloctylsulfanyl)acetate (CID 10332851) is ethyl 2-(3,7-dimethyloctylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(3,7-dimethyloctylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(3,7-dimethyloctylsulfanyl)acetate is CCOC(=O)CSCCC(C)CCCC(C)C.
What is the InChIKey of ethyl 2-(3,7-dimethyloctylsulfanyl)acetate?
The InChIKey is ROMMDJMQGOBPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-5-16-14(15)11-17-10-9-13(4)8-6-7-12(2)3/h12-13H,5-11H2,1-4H3.
What are the key properties of ethyl 2-(3,7-dimethyloctylsulfanyl)acetate?
ethyl 2-(3,7-dimethyloctylsulfanyl)acetate has a molecular weight of 260.44 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,7-dimethyloctylsulfanyl)acetate is sourced from PubChem (CID 10332851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).