methyl 4-cyclohexylsulfanyl-3-nitrobenzoate

C14H17NO4S — CID 726125

IUPACmethyl 4-cyclohexylsulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO4S/c1-19-14(16)10-7-8-13(12(9-10)15(17)18)20-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyKSZIJBUMOFZRNS-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.81
Rot. Bonds4

About methyl 4-cyclohexylsulfanyl-3-nitrobenzoate

methyl 4-cyclohexylsulfanyl-3-nitrobenzoate (PubChem CID 726125) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 4-cyclohexylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-cyclohexylsulfanyl-3-nitrobenzoate
PubChem CID726125
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 4-cyclohexylsulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO4S/c1-19-14(16)10-7-8-13(12(9-10)15(17)18)20-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyKSZIJBUMOFZRNS-UHFFFAOYSA-N
XLogP3.81
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[(4-Methylphenyl)sulfanyl]-3-nitrobenzoic acid
CID 706203
(2-Oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate
CID 4573708
2-[(2-Nitrophenyl)sulfanyl]benzoic acid
CID 376978
4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid
CID 689076
Methyl 3-amino-4-(4-fluorophenyl)sulfanylbenzoate
CID 3422179
Methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-3-nitrobenzoate
CID 3635322
4-[[2-(Cyclohexylamino)-2-oxoethyl]thio]-3-nitrobenzoic acid methyl ester
CID 4615989
Methyl 4-{[2-(benzylamino)-2-oxoethyl]thio}-3-nitrobenzoate
CID 4615996
Methyl 4-[(4-nitrophenyl)sulfonyl]benzoate
CID 3256609
Dimethyl 4,4'-dithiobis(3-nitrobenzoate)
CID 292580
Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate
CID 722902
4-Methylthio-3-nitrobenzoic acid
CID 542531

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexylsulfanyl-3-nitrobenzoate?
The IUPAC name of methyl 4-cyclohexylsulfanyl-3-nitrobenzoate (CID 726125) is methyl 4-cyclohexylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-cyclohexylsulfanyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-cyclohexylsulfanyl-3-nitrobenzoate is COC(=O)c1ccc(SC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-cyclohexylsulfanyl-3-nitrobenzoate?
The InChIKey is KSZIJBUMOFZRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-14(16)10-7-8-13(12(9-10)15(17)18)20-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3.
What are the key properties of methyl 4-cyclohexylsulfanyl-3-nitrobenzoate?
methyl 4-cyclohexylsulfanyl-3-nitrobenzoate has a molecular weight of 295.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 726125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).