2-sulfanylethyl 6-methylheptanoate

C10H20O2S — CID 15510248

IUPAC2-sulfanylethyl 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OCCS
InChIInChI=1S/C10H20O2S/c1-9(2)5-3-4-6-10(11)12-7-8-13/h9,13H,3-8H2,1-2H3
InChIKeyQVYCOBJAPADRAS-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.68
Rot. Bonds7

About 2-sulfanylethyl 6-methylheptanoate

2-sulfanylethyl 6-methylheptanoate (PubChem CID 15510248) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 2-sulfanylethyl 6-methylheptanoate.

Molecular Properties

Compound Name2-sulfanylethyl 6-methylheptanoate
PubChem CID15510248
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name2-sulfanylethyl 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OCCS
InChIInChI=1S/C10H20O2S/c1-9(2)5-3-4-6-10(11)12-7-8-13/h9,13H,3-8H2,1-2H3
InChIKeyQVYCOBJAPADRAS-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 6-methylheptanoate?
The IUPAC name of 2-sulfanylethyl 6-methylheptanoate (CID 15510248) is 2-sulfanylethyl 6-methylheptanoate.
What is the SMILES notation for 2-sulfanylethyl 6-methylheptanoate?
The canonical SMILES for 2-sulfanylethyl 6-methylheptanoate is CC(C)CCCCC(=O)OCCS.
What is the InChIKey of 2-sulfanylethyl 6-methylheptanoate?
The InChIKey is QVYCOBJAPADRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-9(2)5-3-4-6-10(11)12-7-8-13/h9,13H,3-8H2,1-2H3.
What are the key properties of 2-sulfanylethyl 6-methylheptanoate?
2-sulfanylethyl 6-methylheptanoate has a molecular weight of 204.33 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 6-methylheptanoate is sourced from PubChem (CID 15510248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).