benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate

C15H22O3S — CID 106483798

IUPACbenzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
SMILESCC(CO)CSCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H22O3S/c1-12(8-16)10-19-11-13(2)15(17)18-9-14-6-4-3-5-7-14/h3-7,12-13,16H,8-11H2,1-2H3
InChIKeyFWCXFYMZSYMJMS-UHFFFAOYSA-N
MW282.40 g/mol
LogP2.73
Rot. Bonds8

About benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate

benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate (PubChem CID 106483798) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
PubChem CID106483798
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Namebenzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
SMILESCC(CO)CSCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H22O3S/c1-12(8-16)10-19-11-13(2)15(17)18-9-14-6-4-3-5-7-14/h3-7,12-13,16H,8-11H2,1-2H3
InChIKeyFWCXFYMZSYMJMS-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 2-methyl-3-propylsulfanylpropanoate
CID 106483742
benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482
[(2S)-3-hydroxy-2-methylpropyl] (2R)-2-methyl-3-phenylmethoxypropanoate
CID 10264907
benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate
CID 106483812
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one
CID 66103400
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 3-hydroxy-2-(3-hydroxybutanoylamino)propanoate
CID 143560110

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate?
The IUPAC name of benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate (CID 106483798) is benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate is CC(CO)CSCC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate?
The InChIKey is FWCXFYMZSYMJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-12(8-16)10-19-11-13(2)15(17)18-9-14-6-4-3-5-7-14/h3-7,12-13,16H,8-11H2,1-2H3.
What are the key properties of benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate?
benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate has a molecular weight of 282.40 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 106483798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).