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

C14H17NO4S — CID 115542654

IUPAC3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
SMILESCC1CCCC(Sc2cccc(C(=O)O)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H17NO4S/c1-9-4-2-5-10(8-9)20-12-7-3-6-11(14(16)17)13(12)15(18)19/h3,6-7,9-10H,2,4-5,8H2,1H3,(H,16,17)
InChIKeyMHZKBMANGDPYED-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.96
Rot. Bonds4

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

3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid (PubChem CID 115542654) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
PubChem CID115542654
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
SMILESCC1CCCC(Sc2cccc(C(=O)O)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H17NO4S/c1-9-4-2-5-10(8-9)20-12-7-3-6-11(14(16)17)13(12)15(18)19/h3,6-7,9-10H,2,4-5,8H2,1H3,(H,16,17)
InChIKeyMHZKBMANGDPYED-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

2-(3-methylcyclohexyl)sulfanylbenzoic acid
CID 62721517
3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline
CID 80888408
5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 62720797
1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone
CID 62721722
6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid
CID 81239015
[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
3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid
CID 115542114
[2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol
CID 63835168
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
2-methyl-6-(3-methylcyclohexyl)sulfanylaniline
CID 79147333

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid?
The IUPAC name of 3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid (CID 115542654) is 3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid.
What is the SMILES notation for 3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid?
The canonical SMILES for 3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid is CC1CCCC(Sc2cccc(C(=O)O)c2[N+](=O)[O-])C1.
What is the InChIKey of 3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid?
The InChIKey is MHZKBMANGDPYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9-4-2-5-10(8-9)20-12-7-3-6-11(14(16)17)13(12)15(18)19/h3,6-7,9-10H,2,4-5,8H2,1H3,(H,16,17).
What are the key properties of 3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid?
3-(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 3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid is sourced from PubChem (CID 115542654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).