3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol

C14H24N2OS — CID 114057304

IUPAC3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1ncccc1CNC(C)(C)C
InChIInChI=1S/C14H24N2OS/c1-11(7-9-17)18-13-12(6-5-8-15-13)10-16-14(2,3)4/h5-6,8,11,16-17H,7,9-10H2,1-4H3
InChIKeyUSCNQSRJWQNTBL-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.83
Rot. Bonds6

About 3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol

3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol (PubChem CID 114057304) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol
PubChem CID114057304
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1ncccc1CNC(C)(C)C
InChIInChI=1S/C14H24N2OS/c1-11(7-9-17)18-13-12(6-5-8-15-13)10-16-14(2,3)4/h5-6,8,11,16-17H,7,9-10H2,1-4H3
InChIKeyUSCNQSRJWQNTBL-UHFFFAOYSA-N
XLogP2.83
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol?
The IUPAC name of 3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol (CID 114057304) is 3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol.
What is the SMILES notation for 3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol?
The canonical SMILES for 3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol is CC(CCO)Sc1ncccc1CNC(C)(C)C.
What is the InChIKey of 3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol?
The InChIKey is USCNQSRJWQNTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-11(7-9-17)18-13-12(6-5-8-15-13)10-16-14(2,3)4/h5-6,8,11,16-17H,7,9-10H2,1-4H3.
What are the key properties of 3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol?
3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol has a molecular weight of 268.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol is sourced from PubChem (CID 114057304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).