[(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate

C13H18O3S — CID 11207538

IUPAC[(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate
SMILESCC(=O)OC[C@@H](CO)CCSc1ccccc1
InChIInChI=1S/C13H18O3S/c1-11(15)16-10-12(9-14)7-8-17-13-5-3-2-4-6-13/h2-6,12,14H,7-10H2,1H3/t12-/m1/s1
InChIKeyIIUNZQYQRGJSJP-GFCCVEGCSA-N
MW254.35 g/mol
LogP2.34
Rot. Bonds7

About [(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate

[(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate (PubChem CID 11207538) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate
PubChem CID11207538
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name[(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate
SMILESCC(=O)OC[C@@H](CO)CCSc1ccccc1
InChIInChI=1S/C13H18O3S/c1-11(15)16-10-12(9-14)7-8-17-13-5-3-2-4-6-13/h2-6,12,14H,7-10H2,1H3/t12-/m1/s1
InChIKeyIIUNZQYQRGJSJP-GFCCVEGCSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
2-(Phenylsulfanyl)propanoic acid
CID 271499
Ethyl Fluoro(phenylthio)acetate
CID 11148583
3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)isobutyrate
CID 94772
(Phenylthio)acetic acid, propyl ester
CID 177292
2-(Phenylsulfanyl)butanoic acid
CID 10375436
2-Methyl-3-(phenylsulfanyl)propanoic acid
CID 12759329
(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate?
The IUPAC name of [(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate (CID 11207538) is [(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate?
The canonical SMILES for [(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate is CC(=O)OC[C@@H](CO)CCSc1ccccc1.
What is the InChIKey of [(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate?
The InChIKey is IIUNZQYQRGJSJP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O3S/c1-11(15)16-10-12(9-14)7-8-17-13-5-3-2-4-6-13/h2-6,12,14H,7-10H2,1H3/t12-/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate?
[(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate has a molecular weight of 254.35 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate is sourced from PubChem (CID 11207538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).