methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate

C15H10N2O4S — CID 91878202

IUPACmethyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(C#N)cc1
InChIInChI=1S/C15H10N2O4S/c1-21-15(18)13-8-11(17(19)20)4-7-14(13)22-12-5-2-10(9-16)3-6-12/h2-8H,1H3
InChIKeyGMHNTVBTAKUSQX-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.40
Rot. Bonds4

About methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate

methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate (PubChem CID 91878202) has the molecular formula C15H10N2O4S and a molecular weight of 314.32 g/mol. Its IUPAC name is methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
PubChem CID91878202
Molecular FormulaC15H10N2O4S
Molecular Weight314.32 g/mol
Exact Mass314.04
IUPAC Namemethyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(C#N)cc1
InChIInChI=1S/C15H10N2O4S/c1-21-15(18)13-8-11(17(19)20)4-7-14(13)22-12-5-2-10(9-16)3-6-12/h2-8H,1H3
InChIKeyGMHNTVBTAKUSQX-UHFFFAOYSA-N
XLogP3.40
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate
CID 91877768
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile
CID 91878204
methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate
CID 91878439
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879376
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
CID 91878933
methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate
CID 91878501
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate?
The IUPAC name of methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate (CID 91878202) is methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate?
The canonical SMILES for methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(C#N)cc1.
What is the InChIKey of methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate?
The InChIKey is GMHNTVBTAKUSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4S/c1-21-15(18)13-8-11(17(19)20)4-7-14(13)22-12-5-2-10(9-16)3-6-12/h2-8H,1H3.
What are the key properties of methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate?
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate has a molecular weight of 314.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate is sourced from PubChem (CID 91878202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).