4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine

C11H16ClNOS — CID 65076621

IUPAC4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine
SMILESNC1(Cc2ccc(Cl)s2)CCCOCC1
InChIInChI=1S/C11H16ClNOS/c12-10-3-2-9(15-10)8-11(13)4-1-6-14-7-5-11/h2-3H,1,4-8,13H2
InChIKeyKPUCLMKOPREJHY-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.84
Rot. Bonds2

About 4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine

4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine (PubChem CID 65076621) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine
PubChem CID65076621
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine
SMILESNC1(Cc2ccc(Cl)s2)CCCOCC1
InChIInChI=1S/C11H16ClNOS/c12-10-3-2-9(15-10)8-11(13)4-1-6-14-7-5-11/h2-3H,1,4-8,13H2
InChIKeyKPUCLMKOPREJHY-UHFFFAOYSA-N
XLogP2.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine (CID 65076621) is 4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine is NC1(Cc2ccc(Cl)s2)CCCOCC1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine?
The InChIKey is KPUCLMKOPREJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c12-10-3-2-9(15-10)8-11(13)4-1-6-14-7-5-11/h2-3H,1,4-8,13H2.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine?
4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine has a molecular weight of 245.77 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine is sourced from PubChem (CID 65076621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).