4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one

C13H18O3S — CID 79671180

IUPAC4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one
SMILESO=C(CCCSCC(O)CO)c1ccccc1
InChIInChI=1S/C13H18O3S/c14-9-12(15)10-17-8-4-7-13(16)11-5-2-1-3-6-11/h1-3,5-6,12,14-15H,4,7-10H2
InChIKeyLUVONHXQGVAMQS-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.74
Rot. Bonds8

About 4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one

4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one (PubChem CID 79671180) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one
PubChem CID79671180
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one
SMILESO=C(CCCSCC(O)CO)c1ccccc1
InChIInChI=1S/C13H18O3S/c14-9-12(15)10-17-8-4-7-13(16)11-5-2-1-3-6-11/h1-3,5-6,12,14-15H,4,7-10H2
InChIKeyLUVONHXQGVAMQS-UHFFFAOYSA-N
XLogP1.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one?
The IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one (CID 79671180) is 4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one is O=C(CCCSCC(O)CO)c1ccccc1.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one?
The InChIKey is LUVONHXQGVAMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c14-9-12(15)10-17-8-4-7-13(16)11-5-2-1-3-6-11/h1-3,5-6,12,14-15H,4,7-10H2.
What are the key properties of 4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one?
4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one has a molecular weight of 254.35 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one is sourced from PubChem (CID 79671180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).