3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol

C11H25NOS — CID 107772498

IUPAC3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCCCNC(C)(C)C
InChIInChI=1S/C11H25NOS/c1-9(13)10(2)14-8-6-7-12-11(3,4)5/h9-10,12-13H,6-8H2,1-5H3
InChIKeyHYYSSILVVBAURY-UHFFFAOYSA-N
MW219.39 g/mol
LogP2.27
Rot. Bonds6

About 3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol

3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol (PubChem CID 107772498) has the molecular formula C11H25NOS and a molecular weight of 219.39 g/mol. Its IUPAC name is 3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol
PubChem CID107772498
Molecular FormulaC11H25NOS
Molecular Weight219.39 g/mol
Exact Mass219.17
IUPAC Name3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCCCNC(C)(C)C
InChIInChI=1S/C11H25NOS/c1-9(13)10(2)14-8-6-7-12-11(3,4)5/h9-10,12-13H,6-8H2,1-5H3
InChIKeyHYYSSILVVBAURY-UHFFFAOYSA-N
XLogP2.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(tert-butylamino)propylsulfanyl]butan-2-ol?
The IUPAC name of 3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol (CID 107772498) is 3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol is CC(O)C(C)SCCCNC(C)(C)C.
What is the InChIKey of 3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol?
The InChIKey is HYYSSILVVBAURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NOS/c1-9(13)10(2)14-8-6-7-12-11(3,4)5/h9-10,12-13H,6-8H2,1-5H3.
What are the key properties of 3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol?
3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol has a molecular weight of 219.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol is sourced from PubChem (CID 107772498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).