N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide

C10H13NO3S — CID 107031183

IUPACN-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide
SMILESO=C(NC(CO)CO)c1cccc(S)c1
InChIInChI=1S/C10H13NO3S/c12-5-8(6-13)11-10(14)7-2-1-3-9(15)4-7/h1-4,8,12-13,15H,5-6H2,(H,11,14)
InChIKeyLLDDALGXAAHZGX-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.06
Rot. Bonds4

About N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide

N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide (PubChem CID 107031183) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide
PubChem CID107031183
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide
SMILESO=C(NC(CO)CO)c1cccc(S)c1
InChIInChI=1S/C10H13NO3S/c12-5-8(6-13)11-10(14)7-2-1-3-9(15)4-7/h1-4,8,12-13,15H,5-6H2,(H,11,14)
InChIKeyLLDDALGXAAHZGX-UHFFFAOYSA-N
XLogP0.06
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260610
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-iodobenzamide
CID 107861091
N-[1-(3-chlorophenyl)ethyl]-3-sulfanylbenzamide
CID 107025485
3-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 39086919
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 40538169
N-[(2S)-1-hydroxybutan-2-yl]-3-iodobenzamide
CID 104981700
3-chloro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 786712
3-chloro-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 786711
N-(1,3-dihydroxypropan-2-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 104580697
1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382
N-(1-piperidin-1-ylpropan-2-yl)-3-sulfanylbenzamide
CID 107025389
N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide
CID 107034658

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide (CID 107031183) is N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide is O=C(NC(CO)CO)c1cccc(S)c1.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide?
The InChIKey is LLDDALGXAAHZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c12-5-8(6-13)11-10(14)7-2-1-3-9(15)4-7/h1-4,8,12-13,15H,5-6H2,(H,11,14).
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide?
N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide has a molecular weight of 227.28 g/mol, XLogP of 0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide is sourced from PubChem (CID 107031183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).