1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol

C10H13NO5S — CID 170820591

IUPAC1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol
SMILESCOc1cccc([N+](=O)[O-])c1C(O)C(O)CS
InChIInChI=1S/C10H13NO5S/c1-16-8-4-2-3-6(11(14)15)9(8)10(13)7(12)5-17/h2-4,7,10,12-13,17H,5H2,1H3
InChIKeyPSJHIKRRKCRJOV-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.93
Rot. Bonds5

About 1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol

1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820591) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170820591
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol
SMILESCOc1cccc([N+](=O)[O-])c1C(O)C(O)CS
InChIInChI=1S/C10H13NO5S/c1-16-8-4-2-3-6(11(14)15)9(8)10(13)7(12)5-17/h2-4,7,10,12-13,17H,5H2,1H3
InChIKeyPSJHIKRRKCRJOV-UHFFFAOYSA-N
XLogP0.93
TPSA92.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile
CID 171901680
2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid
CID 171875006
N-[(2R)-2-hydroxypropyl]-2-methoxy-6-nitrobenzamide
CID 83058004
3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
CID 171878151
ethyl 2,3-dihydroxy-3-(2-methyl-6-nitrophenyl)propanoate
CID 171866575
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355
3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol
CID 170828470
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-6-nitrobenzamide
CID 81414526
N-ethyl-2-methoxy-6-nitroaniline
CID 89287909
(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol
CID 102479590
2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride
CID 88827921
1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819441

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol (CID 170820591) is 1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol is COc1cccc([N+](=O)[O-])c1C(O)C(O)CS.
What is the InChIKey of 1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is PSJHIKRRKCRJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-16-8-4-2-3-6(11(14)15)9(8)10(13)7(12)5-17/h2-4,7,10,12-13,17H,5H2,1H3.
What are the key properties of 1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol?
1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 259.28 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).