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

C13H15NO3S — CID 171874793

IUPAC3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(C(O)C(O)CCS)c1
InChIInChI=1S/C13H15NO3S/c14-6-4-11(15)9-2-1-3-10(8-9)13(17)12(16)5-7-18/h1-3,8,12-13,16-18H,4-5,7H2
InChIKeyPLYOASALGKJBLO-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.50
Rot. Bonds6

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

3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile (PubChem CID 171874793) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile
PubChem CID171874793
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(C(O)C(O)CCS)c1
InChIInChI=1S/C13H15NO3S/c14-6-4-11(15)9-2-1-3-10(8-9)13(17)12(16)5-7-18/h1-3,8,12-13,16-18H,4-5,7H2
InChIKeyPLYOASALGKJBLO-UHFFFAOYSA-N
XLogP1.50
TPSA81.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile
CID 170828722
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one
CID 171874423
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
3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide
CID 171874521
N-[3,4-dihydroxy-4-(3-propanoylphenyl)butyl]acetamide
CID 171883380
3-(2-cyanoacetyl)benzonitrile
CID 23423882
methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170820164
CID 88763605
CID 88763605
S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876584

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile (CID 171874793) is 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile is N#CCC(=O)c1cccc(C(O)C(O)CCS)c1.
What is the InChIKey of 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile?
The InChIKey is PLYOASALGKJBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c14-6-4-11(15)9-2-1-3-10(8-9)13(17)12(16)5-7-18/h1-3,8,12-13,16-18H,4-5,7H2.
What are the key properties of 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile?
3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile has a molecular weight of 265.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 171874793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).