[4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine

C11H16ClNOS — CID 62906944

IUPAC[4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine
SMILESNCC1(Cc2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C11H16ClNOS/c12-10-2-1-9(15-10)7-11(8-13)3-5-14-6-4-11/h1-2H,3-8,13H2
InChIKeyKVFLHFOLKWVXFH-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.70
Rot. Bonds3

About [4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine

[4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine (PubChem CID 62906944) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is [4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine
PubChem CID62906944
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name[4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine
SMILESNCC1(Cc2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C11H16ClNOS/c12-10-2-1-9(15-10)7-11(8-13)3-5-14-6-4-11/h1-2H,3-8,13H2
InChIKeyKVFLHFOLKWVXFH-UHFFFAOYSA-N
XLogP2.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 52.70
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]oxan-4-yl]methanamine?
The IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine (CID 62906944) is [4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine is NCC1(Cc2ccc(Cl)s2)CCOCC1.
What is the InChIKey of [4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine?
The InChIKey is KVFLHFOLKWVXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c12-10-2-1-9(15-10)7-11(8-13)3-5-14-6-4-11/h1-2H,3-8,13H2.
What are the key properties of [4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine?
[4-[(5-chlorothiophen-2-yl)methyl]oxan-4-yl]methanamine has a molecular weight of 245.77 g/mol, XLogP of 2.70, 3 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]oxan-4-yl]methanamine is sourced from PubChem (CID 62906944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).