methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate

C11H13NO6S — CID 170820838

IUPACmethyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(O)CS
InChIInChI=1S/C11H13NO6S/c1-18-11(15)8-4-6(12(16)17)2-3-7(8)10(14)9(13)5-19/h2-4,9-10,13-14,19H,5H2,1H3
InChIKeyPOHPWTFXZVCNAM-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.71
Rot. Bonds5

About methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate

methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate (PubChem CID 170820838) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate
PubChem CID170820838
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Namemethyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(O)CS
InChIInChI=1S/C11H13NO6S/c1-18-11(15)8-4-6(12(16)17)2-3-7(8)10(14)9(13)5-19/h2-4,9-10,13-14,19H,5H2,1H3
InChIKeyPOHPWTFXZVCNAM-UHFFFAOYSA-N
XLogP0.71
TPSA109.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884011
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
methyl 2-(diacetyloxymethyl)-5-nitrobenzoate
CID 59655994
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
CID 171863040
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
CID 171883966
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol
CID 170818557
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate
CID 171778163

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate?
The IUPAC name of methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate (CID 170820838) is methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(O)CS.
What is the InChIKey of methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate?
The InChIKey is POHPWTFXZVCNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-18-11(15)8-4-6(12(16)17)2-3-7(8)10(14)9(13)5-19/h2-4,9-10,13-14,19H,5H2,1H3.
What are the key properties of methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate?
methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate has a molecular weight of 287.29 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate is sourced from PubChem (CID 170820838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).