(3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane

C23H25NO2S — CID 10738517

IUPAC(3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane
SMILESO=[N+]([O-])CC1(Sc2ccccc2)[C@@H]2CC3C[C@H]1CC(c1ccccc1)(C3)C2
InChIInChI=1S/C23H25NO2S/c25-24(26)16-23(27-21-9-5-2-6-10-21)19-11-17-12-20(23)15-22(13-17,14-19)18-7-3-1-4-8-18/h1-10,17,19-20H,11-16H2/t17?,19-,20+,22?,23?
InChIKeyHLVYZJRFIXMYMY-ORUNUFAVSA-N
MW379.52 g/mol
LogP5.57
Rot. Bonds5

About (3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane

(3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane (PubChem CID 10738517) has the molecular formula C23H25NO2S and a molecular weight of 379.52 g/mol. Its IUPAC name is (3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane.

Molecular Properties

Compound Name(3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane
PubChem CID10738517
Molecular FormulaC23H25NO2S
Molecular Weight379.52 g/mol
Exact Mass379.16
IUPAC Name(3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane
SMILESO=[N+]([O-])CC1(Sc2ccccc2)[C@@H]2CC3C[C@H]1CC(c1ccccc1)(C3)C2
InChIInChI=1S/C23H25NO2S/c25-24(26)16-23(27-21-9-5-2-6-10-21)19-11-17-12-20(23)15-22(13-17,14-19)18-7-3-1-4-8-18/h1-10,17,19-20H,11-16H2/t17?,19-,20+,22?,23?
InChIKeyHLVYZJRFIXMYMY-ORUNUFAVSA-N
XLogP5.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(4-phenylsulfanylphenyl)adamantane
CID 118102997
[(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone
CID 11741375
2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile
CID 100949111
[4-(1-adamantyl)phenyl]-phenyliodanium
CID 154594349
1-phenylbicyclo[2.1.1]hexane
CID 588664
1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde
CID 166985109
(3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane]
CID 10765287
1-[4-(1-adamantyl)phenyl]-3-phenylthiourea
CID 3966717
4-(1-adamantyl)-2,6-dinitrophenol
CID 2834600
N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine
CID 4764010
1-(4-methyl-3,5-dinitrophenyl)adamantane
CID 3889640
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane?
The IUPAC name of (3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane (CID 10738517) is (3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane.
What is the SMILES notation for (3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane?
The canonical SMILES for (3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane is O=[N+]([O-])CC1(Sc2ccccc2)[C@@H]2CC3C[C@H]1CC(c1ccccc1)(C3)C2.
What is the InChIKey of (3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane?
The InChIKey is HLVYZJRFIXMYMY-ORUNUFAVSA-N. The full InChI is InChI=1S/C23H25NO2S/c25-24(26)16-23(27-21-9-5-2-6-10-21)19-11-17-12-20(23)15-22(13-17,14-19)18-7-3-1-4-8-18/h1-10,17,19-20H,11-16H2/t17?,19-,20+,22?,23?.
What are the key properties of (3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane?
(3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane has a molecular weight of 379.52 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane is sourced from PubChem (CID 10738517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).