1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one

C13H18O3S — CID 171874423

IUPAC1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(C(O)C(O)CCS)c1
InChIInChI=1S/C13H18O3S/c1-2-11(14)9-4-3-5-10(8-9)13(16)12(15)6-7-17/h3-5,8,12-13,15-17H,2,6-7H2,1H3
InChIKeyXYGWNVARWQFGIR-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.99
Rot. Bonds6

About 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one

1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one (PubChem CID 171874423) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one
PubChem CID171874423
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(C(O)C(O)CCS)c1
InChIInChI=1S/C13H18O3S/c1-2-11(14)9-4-3-5-10(8-9)13(16)12(15)6-7-17/h3-5,8,12-13,15-17H,2,6-7H2,1H3
InChIKeyXYGWNVARWQFGIR-UHFFFAOYSA-N
XLogP1.99
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile
CID 171874793
N-[3,4-dihydroxy-4-(3-propanoylphenyl)butyl]acetamide
CID 171883380
1-[3-(difluoromethyl)phenyl]propan-1-one
CID 118813274
3-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171881383
3-(1,2,4-trihydroxybutyl)benzamide
CID 171872426
3-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892135
1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171873821
methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170820164
3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide
CID 171874521
N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide
CID 171872999
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
1-(3-aminophenyl)propan-1-one;propane
CID 145257024

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one (CID 171874423) is 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one is CCC(=O)c1cccc(C(O)C(O)CCS)c1.
What is the InChIKey of 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one?
The InChIKey is XYGWNVARWQFGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-2-11(14)9-4-3-5-10(8-9)13(16)12(15)6-7-17/h3-5,8,12-13,15-17H,2,6-7H2,1H3.
What are the key properties of 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one?
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one has a molecular weight of 254.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one is sourced from PubChem (CID 171874423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).