2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol

C12H22N2OS2 — CID 64819224

IUPAC2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol
SMILESCC(C)NC(C)(CO)CCCSc1nccs1
InChIInChI=1S/C12H22N2OS2/c1-10(2)14-12(3,9-15)5-4-7-16-11-13-6-8-17-11/h6,8,10,14-15H,4-5,7,9H2,1-3H3
InChIKeyHMDBAHZBODSUED-UHFFFAOYSA-N
MW274.45 g/mol
LogP2.76
Rot. Bonds8

About 2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol

2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol (PubChem CID 64819224) has the molecular formula C12H22N2OS2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol
PubChem CID64819224
Molecular FormulaC12H22N2OS2
Molecular Weight274.45 g/mol
Exact Mass274.12
IUPAC Name2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol
SMILESCC(C)NC(C)(CO)CCCSc1nccs1
InChIInChI=1S/C12H22N2OS2/c1-10(2)14-12(3,9-15)5-4-7-16-11-13-6-8-17-11/h6,8,10,14-15H,4-5,7,9H2,1-3H3
InChIKeyHMDBAHZBODSUED-UHFFFAOYSA-N
XLogP2.76
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol (CID 64819224) is 2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol is CC(C)NC(C)(CO)CCCSc1nccs1.
What is the InChIKey of 2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol?
The InChIKey is HMDBAHZBODSUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS2/c1-10(2)14-12(3,9-15)5-4-7-16-11-13-6-8-17-11/h6,8,10,14-15H,4-5,7,9H2,1-3H3.
What are the key properties of 2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol?
2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol has a molecular weight of 274.45 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propan-2-ylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentan-1-ol is sourced from PubChem (CID 64819224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).