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

C14H19NO4S — CID 171875060

IUPACN-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C14H19NO4S/c1-9(16)8-13(18)15-11-4-2-10(3-5-11)14(19)12(17)6-7-20/h2-5,12,14,17,19-20H,6-8H2,1H3,(H,15,18)
InChIKeyPLQVDHKDQACMMX-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.32
Rot. Bonds7

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

N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide (PubChem CID 171875060) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide
PubChem CID171875060
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC NameN-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C14H19NO4S/c1-9(16)8-13(18)15-11-4-2-10(3-5-11)14(19)12(17)6-7-20/h2-5,12,14,17,19-20H,6-8H2,1H3,(H,15,18)
InChIKeyPLQVDHKDQACMMX-UHFFFAOYSA-N
XLogP1.32
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea
CID 171874489
3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide
CID 171875024
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide
CID 170820573
N-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetamide
CID 171862528
3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide
CID 4165564
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate
CID 170835141
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
3-oxo-N-phenylbutanamide
CID 161275903
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873926
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide?
The IUPAC name of N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide (CID 171875060) is N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide?
The canonical SMILES for N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc(C(O)C(O)CCS)cc1.
What is the InChIKey of N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide?
The InChIKey is PLQVDHKDQACMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9(16)8-13(18)15-11-4-2-10(3-5-11)14(19)12(17)6-7-20/h2-5,12,14,17,19-20H,6-8H2,1H3,(H,15,18).
What are the key properties of N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide?
N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide has a molecular weight of 297.38 g/mol, XLogP of 1.32, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide is sourced from PubChem (CID 171875060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).