2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C15H17NO4S — CID 79874034

IUPAC2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2cccc(C#CCCO)c2)S1(=O)=O
InChIInChI=1S/C15H17NO4S/c1-15(2)14(18)16(21(15,19)20)11-13-8-5-7-12(10-13)6-3-4-9-17/h5,7-8,10,17H,4,9,11H2,1-2H3
InChIKeyFDQRXNPWBXWXSQ-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.87
Rot. Bonds3

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

2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79874034) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79874034
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2cccc(C#CCCO)c2)S1(=O)=O
InChIInChI=1S/C15H17NO4S/c1-15(2)14(18)16(21(15,19)20)11-13-8-5-7-12(10-13)6-3-4-9-17/h5,7-8,10,17H,4,9,11H2,1-2H3
InChIKeyFDQRXNPWBXWXSQ-UHFFFAOYSA-N
XLogP0.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.87
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

3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
CID 79873803
4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol
CID 116816644
4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63217778
2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79875447
4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63635212
4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one
CID 79469513
4-[3-(diethylaminomethyl)phenyl]but-3-yn-1-ol
CID 54969736
1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene
CID 114959491
4-[3-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969699
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969690
(3-pent-1-ynylphenyl)methanol
CID 11159609

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79874034) is 2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(Cc2cccc(C#CCCO)c2)S1(=O)=O.
What is the InChIKey of 2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is FDQRXNPWBXWXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-15(2)14(18)16(21(15,19)20)11-13-8-5-7-12(10-13)6-3-4-9-17/h5,7-8,10,17H,4,9,11H2,1-2H3.
What are the key properties of 2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 307.37 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79874034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).