1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol

C15H15NO3S — CID 62373997

IUPAC1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol
SMILESCC(O)(CSc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H15NO3S/c1-15(17,12-5-3-2-4-6-12)11-20-14-9-7-13(8-10-14)16(18)19/h2-10,17H,11H2,1H3
InChIKeyHFRRXNDLQZSBBO-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.59
Rot. Bonds5

About 1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol

1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol (PubChem CID 62373997) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol
PubChem CID62373997
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol
SMILESCC(O)(CSc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H15NO3S/c1-15(17,12-5-3-2-4-6-12)11-20-14-9-7-13(8-10-14)16(18)19/h2-10,17H,11H2,1H3
InChIKeyHFRRXNDLQZSBBO-UHFFFAOYSA-N
XLogP3.59
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.59
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

3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
CID 70228127
3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid
CID 60650898
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
2-hydroxy-2-(4-nitrophenyl)-2-phenylacetamide
CID 18510702
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
1-benzhydrylsulfanyl-4-nitrobenzene
CID 13441774
4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol
CID 133495647
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
CID 43801519
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol
CID 133495840

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol?
The IUPAC name of 1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol (CID 62373997) is 1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol.
What is the SMILES notation for 1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol?
The canonical SMILES for 1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol is CC(O)(CSc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol?
The InChIKey is HFRRXNDLQZSBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-15(17,12-5-3-2-4-6-12)11-20-14-9-7-13(8-10-14)16(18)19/h2-10,17H,11H2,1H3.
What are the key properties of 1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol?
1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol has a molecular weight of 289.36 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol is sourced from PubChem (CID 62373997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).