(6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one

C19H17NO4S — CID 7392520

IUPAC(6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
SMILESO=C1C(=C(O)c2ccccc2)CCC[C@H]1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H17NO4S/c21-18(13-7-2-1-3-8-13)14-9-6-12-17(19(14)22)25-16-11-5-4-10-15(16)20(23)24/h1-5,7-8,10-11,17,21H,6,9,12H2/t17-/m1/s1
InChIKeyCXDAPAQCVRAWMJ-QGZVFWFLSA-N
MW355.41 g/mol
LogP4.78
Rot. Bonds4

About (6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one

(6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one (PubChem CID 7392520) has the molecular formula C19H17NO4S and a molecular weight of 355.41 g/mol. Its IUPAC name is (6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name(6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
PubChem CID7392520
Molecular FormulaC19H17NO4S
Molecular Weight355.41 g/mol
Exact Mass355.09
IUPAC Name(6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
SMILESO=C1C(=C(O)c2ccccc2)CCC[C@H]1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H17NO4S/c21-18(13-7-2-1-3-8-13)14-9-6-12-17(19(14)22)25-16-11-5-4-10-15(16)20(23)24/h1-5,7-8,10-11,17,21H,6,9,12H2/t17-/m1/s1
InChIKeyCXDAPAQCVRAWMJ-QGZVFWFLSA-N
XLogP4.78
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate
CID 25387495
2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
CID 3453061
(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one
CID 822416
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973
cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane
CID 682620
N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
CID 64610741
(E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
CID 6200519
1-[(E)-2-chloro-1-phenylethenyl]sulfanyl-2-nitrobenzene
CID 134935038
(2Z)-2-[hydroxy(phenyl)methylidene]cyclohexan-1-one
CID 6199853
(2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one
CID 822425
2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 73190556
2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene
CID 23246455

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one?
The IUPAC name of (6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one (CID 7392520) is (6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one.
What is the SMILES notation for (6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one?
The canonical SMILES for (6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one is O=C1C(=C(O)c2ccccc2)CCC[C@H]1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of (6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one?
The InChIKey is CXDAPAQCVRAWMJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17NO4S/c21-18(13-7-2-1-3-8-13)14-9-6-12-17(19(14)22)25-16-11-5-4-10-15(16)20(23)24/h1-5,7-8,10-11,17,21H,6,9,12H2/t17-/m1/s1.
What are the key properties of (6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one?
(6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one has a molecular weight of 355.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 7392520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).