4-(5-methylthiophen-3-yl)oxepan-4-amine

C11H17NOS — CID 65099985

IUPAC4-(5-methylthiophen-3-yl)oxepan-4-amine
SMILESCc1cc(C2(N)CCCOCC2)cs1
InChIInChI=1S/C11H17NOS/c1-9-7-10(8-14-9)11(12)3-2-5-13-6-4-11/h7-8H,2-6,12H2,1H3
InChIKeyRDPQHYHWFKSSCR-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.41
Rot. Bonds1

About 4-(5-methylthiophen-3-yl)oxepan-4-amine

4-(5-methylthiophen-3-yl)oxepan-4-amine (PubChem CID 65099985) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 4-(5-methylthiophen-3-yl)oxepan-4-amine.

Molecular Properties

Compound Name4-(5-methylthiophen-3-yl)oxepan-4-amine
PubChem CID65099985
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name4-(5-methylthiophen-3-yl)oxepan-4-amine
SMILESCc1cc(C2(N)CCCOCC2)cs1
InChIInChI=1S/C11H17NOS/c1-9-7-10(8-14-9)11(12)3-2-5-13-6-4-11/h7-8H,2-6,12H2,1H3
InChIKeyRDPQHYHWFKSSCR-UHFFFAOYSA-N
XLogP2.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-3-yl)oxepan-4-amine?
The IUPAC name of 4-(5-methylthiophen-3-yl)oxepan-4-amine (CID 65099985) is 4-(5-methylthiophen-3-yl)oxepan-4-amine.
What is the SMILES notation for 4-(5-methylthiophen-3-yl)oxepan-4-amine?
The canonical SMILES for 4-(5-methylthiophen-3-yl)oxepan-4-amine is Cc1cc(C2(N)CCCOCC2)cs1.
What is the InChIKey of 4-(5-methylthiophen-3-yl)oxepan-4-amine?
The InChIKey is RDPQHYHWFKSSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-9-7-10(8-14-9)11(12)3-2-5-13-6-4-11/h7-8H,2-6,12H2,1H3.
What are the key properties of 4-(5-methylthiophen-3-yl)oxepan-4-amine?
4-(5-methylthiophen-3-yl)oxepan-4-amine has a molecular weight of 211.33 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-3-yl)oxepan-4-amine is sourced from PubChem (CID 65099985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).