3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene

C14H15NO4S2 — CID 67063830

IUPAC3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene
SMILESCOCOCc1csc([N+](=O)[O-])c1SCc1ccccc1
InChIInChI=1S/C14H15NO4S2/c1-18-10-19-7-12-9-21-14(15(16)17)13(12)20-8-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3
InChIKeyZEHDVZYTGJNVRL-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.07
Rot. Bonds8

About 3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene

3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene (PubChem CID 67063830) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene
PubChem CID67063830
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene
SMILESCOCOCc1csc([N+](=O)[O-])c1SCc1ccccc1
InChIInChI=1S/C14H15NO4S2/c1-18-10-19-7-12-9-21-14(15(16)17)13(12)20-8-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3
InChIKeyZEHDVZYTGJNVRL-UHFFFAOYSA-N
XLogP4.07
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene?
The IUPAC name of 3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene (CID 67063830) is 3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene.
What is the SMILES notation for 3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene?
The canonical SMILES for 3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene is COCOCc1csc([N+](=O)[O-])c1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene?
The InChIKey is ZEHDVZYTGJNVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-18-10-19-7-12-9-21-14(15(16)17)13(12)20-8-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene?
3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene has a molecular weight of 325.41 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(methoxymethoxymethyl)-2-nitrothiophene is sourced from PubChem (CID 67063830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).