N-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine

C14H22N2OS — CID 177346494

IUPACN-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine
SMILESCc1ccnc(C2(NSC(C)(C)C)COC2)c1C
InChIInChI=1S/C14H22N2OS/c1-10-6-7-15-12(11(10)2)14(8-17-9-14)16-18-13(3,4)5/h6-7,16H,8-9H2,1-5H3
InChIKeyKXAKBCFYHRJJJE-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.96
Rot. Bonds3

About N-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine

N-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine (PubChem CID 177346494) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is N-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine
PubChem CID177346494
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC NameN-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine
SMILESCc1ccnc(C2(NSC(C)(C)C)COC2)c1C
InChIInChI=1S/C14H22N2OS/c1-10-6-7-15-12(11(10)2)14(8-17-9-14)16-18-13(3,4)5/h6-7,16H,8-9H2,1-5H3
InChIKeyKXAKBCFYHRJJJE-UHFFFAOYSA-N
XLogP2.96
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine?
The IUPAC name of N-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine (CID 177346494) is N-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine.
What is the SMILES notation for N-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine?
The canonical SMILES for N-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine is Cc1ccnc(C2(NSC(C)(C)C)COC2)c1C.
What is the InChIKey of N-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine?
The InChIKey is KXAKBCFYHRJJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-10-6-7-15-12(11(10)2)14(8-17-9-14)16-18-13(3,4)5/h6-7,16H,8-9H2,1-5H3.
What are the key properties of N-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine?
N-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine has a molecular weight of 266.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-3-(3,4-dimethyl-2-pyridinyl)oxetan-3-amine is sourced from PubChem (CID 177346494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).