1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one

C16H19NOS2 — CID 79819644

IUPAC1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one
SMILESCC(C)(C)SCC(=O)Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H19NOS2/c1-16(2,3)20-10-13(18)9-15-17-14(11-19-15)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeyNOTBFBKSWXZTBJ-UHFFFAOYSA-N
MW305.47 g/mol
LogP4.45
Rot. Bonds5

About 1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one

1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one (PubChem CID 79819644) has the molecular formula C16H19NOS2 and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one
PubChem CID79819644
Molecular FormulaC16H19NOS2
Molecular Weight305.47 g/mol
Exact Mass305.09
IUPAC Name1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one
SMILESCC(C)(C)SCC(=O)Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H19NOS2/c1-16(2,3)20-10-13(18)9-15-17-14(11-19-15)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeyNOTBFBKSWXZTBJ-UHFFFAOYSA-N
XLogP4.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one
CID 113391216
4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163542926
3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one
CID 58287658
2-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4566516
4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
CID 82115866
3-amino-1-(4-phenyl-1,3-thiazol-2-yl)hexan-2-one
CID 116554751
1-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanone
CID 102802826
2-(4-phenyl-1,3-thiazol-2-yl)ethanethioamide
CID 724012
2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4264597
2-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-5-ylethanone
CID 102923178
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 63932074
2-(4-phenyl-1,3-thiazol-2-yl)-1-(thiadiazol-4-yl)ethanone
CID 105113691

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one?
The IUPAC name of 1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one (CID 79819644) is 1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one?
The canonical SMILES for 1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one is CC(C)(C)SCC(=O)Cc1nc(-c2ccccc2)cs1.
What is the InChIKey of 1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one?
The InChIKey is NOTBFBKSWXZTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS2/c1-16(2,3)20-10-13(18)9-15-17-14(11-19-15)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one?
1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one has a molecular weight of 305.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one is sourced from PubChem (CID 79819644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).