(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol

C10H13NO3S — CID 78951818

IUPAC(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
SMILESCCSc1ccc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3S/c1-3-15-10-5-4-8(7(2)12)6-9(10)11(13)14/h4-7,12H,3H2,1-2H3/t7-/m1/s1
InChIKeyUKIRHPHDQCJPKB-SSDOTTSWSA-N
MW227.28 g/mol
LogP2.76
Rot. Bonds4

About (1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol

(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol (PubChem CID 78951818) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
PubChem CID78951818
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
SMILESCCSc1ccc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3S/c1-3-15-10-5-4-8(7(2)12)6-9(10)11(13)14/h4-7,12H,3H2,1-2H3/t7-/m1/s1
InChIKeyUKIRHPHDQCJPKB-SSDOTTSWSA-N
XLogP2.76
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
1-(3-nitro-4-phenylsulfanylphenyl)ethanol
CID 63813968
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
(1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496669
1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63813423
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
1-[4-(3-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63835969
(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 78952061
(1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol
CID 55238144
1-[4-[methyl(pentan-2-yl)amino]-3-nitrophenyl]ethanol
CID 43572330

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol?
The IUPAC name of (1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol (CID 78951818) is (1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol.
What is the SMILES notation for (1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol?
The canonical SMILES for (1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol is CCSc1ccc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol?
The InChIKey is UKIRHPHDQCJPKB-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-3-15-10-5-4-8(7(2)12)6-9(10)11(13)14/h4-7,12H,3H2,1-2H3/t7-/m1/s1.
What are the key properties of (1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol?
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol has a molecular weight of 227.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol is sourced from PubChem (CID 78951818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).