methyl 2-(6-hydroxyhexylsulfanyl)acetate

C9H18O3S — CID 102362400

IUPACmethyl 2-(6-hydroxyhexylsulfanyl)acetate
SMILESCOC(=O)CSCCCCCCO
InChIInChI=1S/C9H18O3S/c1-12-9(11)8-13-7-5-3-2-4-6-10/h10H,2-8H2,1H3
InChIKeyRSSFFVWMSXGWHR-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.45
Rot. Bonds8

About methyl 2-(6-hydroxyhexylsulfanyl)acetate

methyl 2-(6-hydroxyhexylsulfanyl)acetate (PubChem CID 102362400) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is methyl 2-(6-hydroxyhexylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-hydroxyhexylsulfanyl)acetate
PubChem CID102362400
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Namemethyl 2-(6-hydroxyhexylsulfanyl)acetate
SMILESCOC(=O)CSCCCCCCO
InChIInChI=1S/C9H18O3S/c1-12-9(11)8-13-7-5-3-2-4-6-10/h10H,2-8H2,1H3
InChIKeyRSSFFVWMSXGWHR-UHFFFAOYSA-N
XLogP1.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-(6-hydroxyhexylsulfanyl)acetate?
The IUPAC name of methyl 2-(6-hydroxyhexylsulfanyl)acetate (CID 102362400) is methyl 2-(6-hydroxyhexylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(6-hydroxyhexylsulfanyl)acetate?
The canonical SMILES for methyl 2-(6-hydroxyhexylsulfanyl)acetate is COC(=O)CSCCCCCCO.
What is the InChIKey of methyl 2-(6-hydroxyhexylsulfanyl)acetate?
The InChIKey is RSSFFVWMSXGWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-12-9(11)8-13-7-5-3-2-4-6-10/h10H,2-8H2,1H3.
What are the key properties of methyl 2-(6-hydroxyhexylsulfanyl)acetate?
methyl 2-(6-hydroxyhexylsulfanyl)acetate has a molecular weight of 206.31 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-hydroxyhexylsulfanyl)acetate is sourced from PubChem (CID 102362400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).