4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine

C12H19NO2S — CID 12926520

IUPAC4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine
SMILESCc1cc(CCCCN)sc1C1OCCO1
InChIInChI=1S/C12H19NO2S/c1-9-8-10(4-2-3-5-13)16-11(9)12-14-6-7-15-12/h8,12H,2-7,13H2,1H3
InChIKeyCXQRSVAEQZFSBB-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.38
Rot. Bonds5

About 4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine

4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine (PubChem CID 12926520) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine
PubChem CID12926520
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine
SMILESCc1cc(CCCCN)sc1C1OCCO1
InChIInChI=1S/C12H19NO2S/c1-9-8-10(4-2-3-5-13)16-11(9)12-14-6-7-15-12/h8,12H,2-7,13H2,1H3
InChIKeyCXQRSVAEQZFSBB-UHFFFAOYSA-N
XLogP2.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine?
The IUPAC name of 4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine (CID 12926520) is 4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine?
The canonical SMILES for 4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine is Cc1cc(CCCCN)sc1C1OCCO1.
What is the InChIKey of 4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine?
The InChIKey is CXQRSVAEQZFSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9-8-10(4-2-3-5-13)16-11(9)12-14-6-7-15-12/h8,12H,2-7,13H2,1H3.
What are the key properties of 4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine?
4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-dioxolan-2-yl)-4-methylthiophen-2-yl]butan-1-amine is sourced from PubChem (CID 12926520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).