3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine

C11H21N3OS — CID 62580275

IUPAC3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine
SMILESCc1nnc(SCCNCCC(C)(C)C)o1
InChIInChI=1S/C11H21N3OS/c1-9-13-14-10(15-9)16-8-7-12-6-5-11(2,3)4/h12H,5-8H2,1-4H3
InChIKeyKJSAYTBJYDBPRC-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.50
Rot. Bonds6

About 3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine

3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine (PubChem CID 62580275) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine
PubChem CID62580275
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine
SMILESCc1nnc(SCCNCCC(C)(C)C)o1
InChIInChI=1S/C11H21N3OS/c1-9-13-14-10(15-9)16-8-7-12-6-5-11(2,3)4/h12H,5-8H2,1-4H3
InChIKeyKJSAYTBJYDBPRC-UHFFFAOYSA-N
XLogP2.50
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine (CID 62580275) is 3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine is Cc1nnc(SCCNCCC(C)(C)C)o1.
What is the InChIKey of 3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine?
The InChIKey is KJSAYTBJYDBPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-9-13-14-10(15-9)16-8-7-12-6-5-11(2,3)4/h12H,5-8H2,1-4H3.
What are the key properties of 3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine?
3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine has a molecular weight of 243.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine is sourced from PubChem (CID 62580275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).