(3-amino-5-methylthiophen-2-yl)methyl formate

C7H9NO2S — CID 175065752

IUPAC(3-amino-5-methylthiophen-2-yl)methyl formate
SMILESCc1cc(N)c(COC=O)s1
InChIInChI=1S/C7H9NO2S/c1-5-2-6(8)7(11-5)3-10-4-9/h2,4H,3,8H2,1H3
InChIKeyMCPUDCNDUZBJCE-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.31
Rot. Bonds3

About (3-amino-5-methylthiophen-2-yl)methyl formate

(3-amino-5-methylthiophen-2-yl)methyl formate (PubChem CID 175065752) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is (3-amino-5-methylthiophen-2-yl)methyl formate.

Molecular Properties

Compound Name(3-amino-5-methylthiophen-2-yl)methyl formate
PubChem CID175065752
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name(3-amino-5-methylthiophen-2-yl)methyl formate
SMILESCc1cc(N)c(COC=O)s1
InChIInChI=1S/C7H9NO2S/c1-5-2-6(8)7(11-5)3-10-4-9/h2,4H,3,8H2,1H3
InChIKeyMCPUDCNDUZBJCE-UHFFFAOYSA-N
XLogP1.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methylthiophen-2-yl)methyl formate?
The IUPAC name of (3-amino-5-methylthiophen-2-yl)methyl formate (CID 175065752) is (3-amino-5-methylthiophen-2-yl)methyl formate.
What is the SMILES notation for (3-amino-5-methylthiophen-2-yl)methyl formate?
The canonical SMILES for (3-amino-5-methylthiophen-2-yl)methyl formate is Cc1cc(N)c(COC=O)s1.
What is the InChIKey of (3-amino-5-methylthiophen-2-yl)methyl formate?
The InChIKey is MCPUDCNDUZBJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-5-2-6(8)7(11-5)3-10-4-9/h2,4H,3,8H2,1H3.
What are the key properties of (3-amino-5-methylthiophen-2-yl)methyl formate?
(3-amino-5-methylthiophen-2-yl)methyl formate has a molecular weight of 171.22 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methylthiophen-2-yl)methyl formate is sourced from PubChem (CID 175065752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).