methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate

C11H22O3S — CID 103736343

IUPACmethyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CSCCCCCCO
InChIInChI=1S/C11H22O3S/c1-10(11(13)14-2)9-15-8-6-4-3-5-7-12/h10,12H,3-9H2,1-2H3
InChIKeyLQYOZGJPRANVQG-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.08
Rot. Bonds9

About methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate

methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate (PubChem CID 103736343) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
PubChem CID103736343
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Namemethyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CSCCCCCCO
InChIInChI=1S/C11H22O3S/c1-10(11(13)14-2)9-15-8-6-4-3-5-7-12/h10,12H,3-9H2,1-2H3
InChIKeyLQYOZGJPRANVQG-UHFFFAOYSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.08
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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Related Compounds

methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
methyl 3-hept-6-enylsulfanyl-2-methylpropanoate
CID 107005995
methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
CID 65419600
methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate
CID 115646956
methyl 3-but-3-enylsulfanyl-2-methylpropanoate
CID 64722738
methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate
CID 66114217
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
4-(2-aminopropylsulfanyl)butan-1-ol
CID 66217716
2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 14676649
(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid
CID 14676652
4-(2-hydroxypropylsulfanyl)butan-1-ol
CID 141337745
methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
CID 12858851

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate (CID 103736343) is methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate is COC(=O)C(C)CSCCCCCCO.
What is the InChIKey of methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate?
The InChIKey is LQYOZGJPRANVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-10(11(13)14-2)9-15-8-6-4-3-5-7-12/h10,12H,3-9H2,1-2H3.
What are the key properties of methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate?
methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate has a molecular weight of 234.36 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 103736343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).