2-(4-nitrophenyl)sulfanylethane-1,1-diol

C8H9NO4S — CID 71154077

IUPAC2-(4-nitrophenyl)sulfanylethane-1,1-diol
SMILESO=[N+]([O-])c1ccc(SCC(O)O)cc1
InChIInChI=1S/C8H9NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4,8,10-11H,5H2
InChIKeyLDVHBEZOOIATLL-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.00
Rot. Bonds4

About 2-(4-nitrophenyl)sulfanylethane-1,1-diol

2-(4-nitrophenyl)sulfanylethane-1,1-diol (PubChem CID 71154077) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanylethane-1,1-diol.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanylethane-1,1-diol
PubChem CID71154077
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-(4-nitrophenyl)sulfanylethane-1,1-diol
SMILESO=[N+]([O-])c1ccc(SCC(O)O)cc1
InChIInChI=1S/C8H9NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4,8,10-11H,5H2
InChIKeyLDVHBEZOOIATLL-UHFFFAOYSA-N
XLogP1.00
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)sulfanylacetate
CID 6949291
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid
CID 60650898
1-(4-nitrophenyl)sulfanylpentan-2-amine
CID 64611764
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine
CID 64611752
5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione
CID 134931174
bis(4-nitrophenyl)methanol
CID 12768612
2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide
CID 106165597
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801481
N-ethyl-3,3-dimethyl-1-(4-nitrophenyl)sulfanylbutan-2-amine
CID 64611370

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanylethane-1,1-diol?
The IUPAC name of 2-(4-nitrophenyl)sulfanylethane-1,1-diol (CID 71154077) is 2-(4-nitrophenyl)sulfanylethane-1,1-diol.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanylethane-1,1-diol?
The canonical SMILES for 2-(4-nitrophenyl)sulfanylethane-1,1-diol is O=[N+]([O-])c1ccc(SCC(O)O)cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanylethane-1,1-diol?
The InChIKey is LDVHBEZOOIATLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4,8,10-11H,5H2.
What are the key properties of 2-(4-nitrophenyl)sulfanylethane-1,1-diol?
2-(4-nitrophenyl)sulfanylethane-1,1-diol has a molecular weight of 215.23 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanylethane-1,1-diol is sourced from PubChem (CID 71154077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).