N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide

C13H18N2O6S — CID 71478256

IUPACN'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide
SMILESO=C(NNC1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1S
InChIInChI=1S/C13H18N2O6S/c16-5-8-10(18)11(19)13(6-17,21-8)15-14-12(20)7-3-1-2-4-9(7)22/h1-4,8,10-11,15-19,22H,5-6H2,(H,14,20)/t8-,10-,11+,13?/m1/s1
InChIKeyWMCQMSSTRBRCBR-SJKQPDGISA-N
MW330.36 g/mol
LogP-1.99
Rot. Bonds5

About N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide

N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide (PubChem CID 71478256) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide.

Molecular Properties

Compound NameN'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide
PubChem CID71478256
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC NameN'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide
SMILESO=C(NNC1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1S
InChIInChI=1S/C13H18N2O6S/c16-5-8-10(18)11(19)13(6-17,21-8)15-14-12(20)7-3-1-2-4-9(7)22/h1-4,8,10-11,15-19,22H,5-6H2,(H,14,20)/t8-,10-,11+,13?/m1/s1
InChIKeyWMCQMSSTRBRCBR-SJKQPDGISA-N
XLogP-1.99
TPSA131.28 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.36
LogP ≤ 5-1.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide with MolForge

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Related Compounds

6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid
CID 146158058
(5R)-5-(hydroxymethyl)-2-methyl-2-phenyloxolane-3,4-diol
CID 70798995
phenyl-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-2-yl]methanone
CID 151034583
2-sulfanylbenzoic acid
CID 5443
N-[2-(hydroxymethyl)cyclohexyl]-2-sulfanylbenzamide
CID 106367893
2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid
CID 72999131
N-[1-(2-methoxyacetyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554750
N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 67706697
2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid
CID 170271296
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
CID 57238682
bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate
CID 70616325
N-[(2-methylcyclopropyl)methyl]-2-sulfanylbenzamide
CID 107035039

Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide?
The IUPAC name of N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide (CID 71478256) is N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide.
What is the SMILES notation for N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide?
The canonical SMILES for N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide is O=C(NNC1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1S.
What is the InChIKey of N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide?
The InChIKey is WMCQMSSTRBRCBR-SJKQPDGISA-N. The full InChI is InChI=1S/C13H18N2O6S/c16-5-8-10(18)11(19)13(6-17,21-8)15-14-12(20)7-3-1-2-4-9(7)22/h1-4,8,10-11,15-19,22H,5-6H2,(H,14,20)/t8-,10-,11+,13?/m1/s1.
What are the key properties of N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide?
N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide has a molecular weight of 330.36 g/mol, XLogP of -1.99, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide is sourced from PubChem (CID 71478256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).