2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C15H17NO4S — CID 79875447

IUPAC2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCc1ccc(C#CCCO)cc1N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C15H17NO4S/c1-11-7-8-12(6-4-5-9-17)10-13(11)16-14(18)15(2,3)21(16,19)20/h7-8,10,17H,5,9H2,1-3H3
InChIKeyHKXGPRYZKXYLOY-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.18
Rot. Bonds2

About 2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79875447) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79875447
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCc1ccc(C#CCCO)cc1N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C15H17NO4S/c1-11-7-8-12(6-4-5-9-17)10-13(11)16-14(18)15(2,3)21(16,19)20/h7-8,10,17H,5,9H2,1-3H3
InChIKeyHKXGPRYZKXYLOY-UHFFFAOYSA-N
XLogP1.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79873573
2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79874034
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
CID 130712503
5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile
CID 130536539
1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one
CID 60813009
1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione
CID 62966319
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 65311429
4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
CID 107410691
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 65311076
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
CID 65311129
4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol
CID 79556366
2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one
CID 81428495

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79875447) is 2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is Cc1ccc(C#CCCO)cc1N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is HKXGPRYZKXYLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-11-7-8-12(6-4-5-9-17)10-13(11)16-14(18)15(2,3)21(16,19)20/h7-8,10,17H,5,9H2,1-3H3.
What are the key properties of 2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 307.37 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79875447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).