5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid

C14H17NO4S — CID 62720797

IUPAC5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
SMILESCC1CCCC(Sc2ccc([N+](=O)[O-])c(C(=O)O)c2)C1
InChIInChI=1S/C14H17NO4S/c1-9-3-2-4-10(7-9)20-11-5-6-13(15(18)19)12(8-11)14(16)17/h5-6,8-10H,2-4,7H2,1H3,(H,16,17)
InChIKeyLUCRKZASKFNUCD-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.96
Rot. Bonds4

About 5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid

5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid (PubChem CID 62720797) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
PubChem CID62720797
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
SMILESCC1CCCC(Sc2ccc([N+](=O)[O-])c(C(=O)O)c2)C1
InChIInChI=1S/C14H17NO4S/c1-9-3-2-4-10(7-9)20-11-5-6-13(15(18)19)12(8-11)14(16)17/h5-6,8-10H,2-4,7H2,1H3,(H,16,17)
InChIKeyLUCRKZASKFNUCD-UHFFFAOYSA-N
XLogP3.96
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.96
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

5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942
3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 115542654
1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone
CID 104529457
2-(3-methylcyclohexyl)sulfanylbenzoic acid
CID 62721517
1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone
CID 104613957
[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol
CID 63835691
(1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol
CID 63834972
1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol
CID 63835782
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid
CID 81239015
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid?
The IUPAC name of 5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid (CID 62720797) is 5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid.
What is the SMILES notation for 5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid?
The canonical SMILES for 5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid is CC1CCCC(Sc2ccc([N+](=O)[O-])c(C(=O)O)c2)C1.
What is the InChIKey of 5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid?
The InChIKey is LUCRKZASKFNUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9-3-2-4-10(7-9)20-11-5-6-13(15(18)19)12(8-11)14(16)17/h5-6,8-10H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid?
5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid has a molecular weight of 295.36 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid is sourced from PubChem (CID 62720797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).