(1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol

C10H9N3O3S2 — CID 55238144

IUPAC(1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(Sc2nncs2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N3O3S2/c1-6(14)7-2-3-9(8(4-7)13(15)16)18-10-12-11-5-17-10/h2-6,14H,1H3/t6-/m1/s1
InChIKeyBKMPMSGROBCBAY-ZCFIWIBFSA-N
MW283.33 g/mol
LogP2.65
Rot. Bonds4

About (1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol

(1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol (PubChem CID 55238144) has the molecular formula C10H9N3O3S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol
PubChem CID55238144
Molecular FormulaC10H9N3O3S2
Molecular Weight283.33 g/mol
Exact Mass283.01
IUPAC Name(1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(Sc2nncs2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N3O3S2/c1-6(14)7-2-3-9(8(4-7)13(15)16)18-10-12-11-5-17-10/h2-6,14H,1H3/t6-/m1/s1
InChIKeyBKMPMSGROBCBAY-ZCFIWIBFSA-N
XLogP2.65
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
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'}

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Related Compounds

(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 78952061
(1R)-1-[3-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol
CID 63812644
1-(3-nitro-4-phenylsulfanylphenyl)ethanol
CID 63813968
1-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol
CID 63813408
(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol
CID 78952066
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 63835088
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63813423
1-[4-(3-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63835969
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
(1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol
CID 78952529

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol?
The IUPAC name of (1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol (CID 55238144) is (1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol is C[C@@H](O)c1ccc(Sc2nncs2)c([N+](=O)[O-])c1.
What is the InChIKey of (1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol?
The InChIKey is BKMPMSGROBCBAY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H9N3O3S2/c1-6(14)7-2-3-9(8(4-7)13(15)16)18-10-12-11-5-17-10/h2-6,14H,1H3/t6-/m1/s1.
What are the key properties of (1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol?
(1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol has a molecular weight of 283.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 55238144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).