1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol

C16H21NOS2 — CID 79820349

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol
SMILESCC(C)(C)c1csc(CC(O)CSc2ccccc2)n1
InChIInChI=1S/C16H21NOS2/c1-16(2,3)14-11-20-15(17-14)9-12(18)10-19-13-7-5-4-6-8-13/h4-8,11-12,18H,9-10H2,1-3H3
InChIKeyWGEVDBHDIWWOLW-UHFFFAOYSA-N
MW307.48 g/mol
LogP4.14
Rot. Bonds5

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol (PubChem CID 79820349) has the molecular formula C16H21NOS2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol
PubChem CID79820349
Molecular FormulaC16H21NOS2
Molecular Weight307.48 g/mol
Exact Mass307.11
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol
SMILESCC(C)(C)c1csc(CC(O)CSc2ccccc2)n1
InChIInChI=1S/C16H21NOS2/c1-16(2,3)14-11-20-15(17-14)9-12(18)10-19-13-7-5-4-6-8-13/h4-8,11-12,18H,9-10H2,1-3H3
InChIKeyWGEVDBHDIWWOLW-UHFFFAOYSA-N
XLogP4.14
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol (CID 79820349) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol is CC(C)(C)c1csc(CC(O)CSc2ccccc2)n1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol?
The InChIKey is WGEVDBHDIWWOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS2/c1-16(2,3)14-11-20-15(17-14)9-12(18)10-19-13-7-5-4-6-8-13/h4-8,11-12,18H,9-10H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol has a molecular weight of 307.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 79820349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).