methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate

C15H22O3S — CID 19864989

IUPACmethyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1c(O)ccc(C)c1S
InChIInChI=1S/C15H22O3S/c1-10-7-8-11(16)13(14(10)19)15(2,3)9-5-6-12(17)18-4/h7-8,16,19H,5-6,9H2,1-4H3
InChIKeyDLIIKAOBLBHZAY-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.61
Rot. Bonds5

About methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate

methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate (PubChem CID 19864989) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate
PubChem CID19864989
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Namemethyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1c(O)ccc(C)c1S
InChIInChI=1S/C15H22O3S/c1-10-7-8-11(16)13(14(10)19)15(2,3)9-5-6-12(17)18-4/h7-8,16,19H,5-6,9H2,1-4H3
InChIKeyDLIIKAOBLBHZAY-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
CID 87411500
methyl 5-(2-hydroxy-3,5-dimethylphenyl)-5-methylhexanoate
CID 19864962
methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate
CID 19864950
[2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid
CID 19865009
methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate
CID 56627432
methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 23180142
methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 18986362
methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate
CID 19865079
methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate
CID 60782435
dimethyl 2,2-dimethylhexanedioate
CID 28400
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate
CID 101223302

Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate?
The IUPAC name of methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate (CID 19864989) is methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate.
What is the SMILES notation for methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate?
The canonical SMILES for methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate is COC(=O)CCCC(C)(C)c1c(O)ccc(C)c1S.
What is the InChIKey of methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate?
The InChIKey is DLIIKAOBLBHZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-10-7-8-11(16)13(14(10)19)15(2,3)9-5-6-12(17)18-4/h7-8,16,19H,5-6,9H2,1-4H3.
What are the key properties of methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate?
methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate has a molecular weight of 282.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate is sourced from PubChem (CID 19864989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).