2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid

C12H13NO4S — CID 170479257

IUPAC2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
SMILESCc1c(C(=O)O)cc(C=CCCS)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4S/c1-8-10(12(14)15)6-9(4-2-3-5-18)7-11(8)13(16)17/h2,4,6-7,18H,3,5H2,1H3,(H,14,15)
InChIKeyGVQRXBMWGVRTCH-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.93
Rot. Bonds5

About 2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid

2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid (PubChem CID 170479257) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
PubChem CID170479257
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
SMILESCc1c(C(=O)O)cc(C=CCCS)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4S/c1-8-10(12(14)15)6-9(4-2-3-5-18)7-11(8)13(16)17/h2,4,6-7,18H,3,5H2,1H3,(H,14,15)
InChIKeyGVQRXBMWGVRTCH-UHFFFAOYSA-N
XLogP2.93
TPSA80.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.93
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid
CID 169476355
2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid
CID 169459884
methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate
CID 170477519
4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776
4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
CID 170484510
2-methyl-3-nitro-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472546
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479211
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
CID 170478935
4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol
CID 170478745
methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate
CID 170495022

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid?
The IUPAC name of 2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid (CID 170479257) is 2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid.
What is the SMILES notation for 2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid?
The canonical SMILES for 2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid is Cc1c(C(=O)O)cc(C=CCCS)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid?
The InChIKey is GVQRXBMWGVRTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8-10(12(14)15)6-9(4-2-3-5-18)7-11(8)13(16)17/h2,4,6-7,18H,3,5H2,1H3,(H,14,15).
What are the key properties of 2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid?
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid has a molecular weight of 267.31 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid is sourced from PubChem (CID 170479257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).