N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine

C11H15ClN2S — CID 107295804

IUPACN-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESClc1cnccc1CNCC1CCSC1
InChIInChI=1S/C11H15ClN2S/c12-11-7-13-3-1-10(11)6-14-5-9-2-4-15-8-9/h1,3,7,9,14H,2,4-6,8H2
InChIKeySBCCCZHJIKKAAZ-UHFFFAOYSA-N
MW242.77 g/mol
LogP2.58
Rot. Bonds4

About N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine

N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107295804) has the molecular formula C11H15ClN2S and a molecular weight of 242.77 g/mol. Its IUPAC name is N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107295804
Molecular FormulaC11H15ClN2S
Molecular Weight242.77 g/mol
Exact Mass242.06
IUPAC NameN-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESClc1cnccc1CNCC1CCSC1
InChIInChI=1S/C11H15ClN2S/c12-11-7-13-3-1-10(11)6-14-5-9-2-4-15-8-9/h1,3,7,9,14H,2,4-6,8H2
InChIKeySBCCCZHJIKKAAZ-UHFFFAOYSA-N
XLogP2.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine (CID 107295804) is N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine is Clc1cnccc1CNCC1CCSC1.
What is the InChIKey of N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is SBCCCZHJIKKAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c12-11-7-13-3-1-10(11)6-14-5-9-2-4-15-8-9/h1,3,7,9,14H,2,4-6,8H2.
What are the key properties of N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 242.77 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107295804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).