1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one

C13H18O2S — CID 66103400

IUPAC1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one
SMILESCC(CO)CSCC(=O)Cc1ccccc1
InChIInChI=1S/C13H18O2S/c1-11(8-14)9-16-10-13(15)7-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
InChIKeyAHRLVWVOPZNBFM-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.16
Rot. Bonds7

About 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one

1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one (PubChem CID 66103400) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one
PubChem CID66103400
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one
SMILESCC(CO)CSCC(=O)Cc1ccccc1
InChIInChI=1S/C13H18O2S/c1-11(8-14)9-16-10-13(15)7-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
InChIKeyAHRLVWVOPZNBFM-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropan-2-one
CID 66103856
benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
CID 106483798
1,3-diphenyl(213C)propan-2-one
CID 100945080
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
2-(3-hydroxy-2-methylpropyl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 66103390
N-[2-(2-aminopropylsulfanyl)acetyl]-2-phenylacetamide
CID 66217235
2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid
CID 64914908
2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone
CID 66106063
N-(2-tert-butylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 111542622
N-(3-hydroxy-2-methylpropyl)-2-(2-phenylethylsulfanyl)acetamide
CID 65031542
N-(5-hydroxy-4-methylpentyl)-2-phenylacetamide
CID 103862364
6-amino-5-methyl-1-phenylhexan-2-one
CID 116607418

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one?
The IUPAC name of 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one (CID 66103400) is 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one.
What is the SMILES notation for 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one?
The canonical SMILES for 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one is CC(CO)CSCC(=O)Cc1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one?
The InChIKey is AHRLVWVOPZNBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-11(8-14)9-16-10-13(15)7-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3.
What are the key properties of 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one?
1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one has a molecular weight of 238.35 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one is sourced from PubChem (CID 66103400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).