(2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol

C11H15NO4S — CID 97221127

IUPAC(2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol
SMILESC[C@@H](SC[C@@H](O)CO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO4S/c1-8(17-7-11(14)6-13)9-3-2-4-10(5-9)12(15)16/h2-5,8,11,13-14H,6-7H2,1H3/t8-,11+/m1/s1
InChIKeyDJPFJEDLYNVTKB-KCJUWKMLSA-N
MW257.31 g/mol
LogP1.74
Rot. Bonds6

About (2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol

(2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol (PubChem CID 97221127) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is (2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol
PubChem CID97221127
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name(2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol
SMILESC[C@@H](SC[C@@H](O)CO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO4S/c1-8(17-7-11(14)6-13)9-3-2-4-10(5-9)12(15)16/h2-5,8,11,13-14H,6-7H2,1H3/t8-,11+/m1/s1
InChIKeyDJPFJEDLYNVTKB-KCJUWKMLSA-N
XLogP1.74
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene
CID 41258841
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
CID 170822033
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
2-[(1S)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438448
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438445

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol?
The IUPAC name of (2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol (CID 97221127) is (2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for (2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol?
The canonical SMILES for (2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol is C[C@@H](SC[C@@H](O)CO)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol?
The InChIKey is DJPFJEDLYNVTKB-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-8(17-7-11(14)6-13)9-3-2-4-10(5-9)12(15)16/h2-5,8,11,13-14H,6-7H2,1H3/t8-,11+/m1/s1.
What are the key properties of (2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol?
(2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol has a molecular weight of 257.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 97221127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).