[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine

C9H13NO2S — CID 138747336

IUPAC[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine
SMILESCc1sc(C2OCCO2)cc1CN
InChIInChI=1S/C9H13NO2S/c1-6-7(5-10)4-8(13-6)9-11-2-3-12-9/h4,9H,2-3,5,10H2,1H3
InChIKeyJWQUGNHUXYRGIR-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.56
Rot. Bonds2

About [5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine

[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine (PubChem CID 138747336) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is [5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine.

Molecular Properties

Compound Name[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine
PubChem CID138747336
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine
SMILESCc1sc(C2OCCO2)cc1CN
InChIInChI=1S/C9H13NO2S/c1-6-7(5-10)4-8(13-6)9-11-2-3-12-9/h4,9H,2-3,5,10H2,1H3
InChIKeyJWQUGNHUXYRGIR-UHFFFAOYSA-N
XLogP1.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine?
The IUPAC name of [5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine (CID 138747336) is [5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine.
What is the SMILES notation for [5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine?
The canonical SMILES for [5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine is Cc1sc(C2OCCO2)cc1CN.
What is the InChIKey of [5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine?
The InChIKey is JWQUGNHUXYRGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6-7(5-10)4-8(13-6)9-11-2-3-12-9/h4,9H,2-3,5,10H2,1H3.
What are the key properties of [5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine?
[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine has a molecular weight of 199.27 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine is sourced from PubChem (CID 138747336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).