4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol

C15H19NO3S — CID 116816644

IUPAC4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol
SMILESO=S1(=O)CCCCN1Cc1cccc(C#CCCO)c1
InChIInChI=1S/C15H19NO3S/c17-10-3-1-6-14-7-5-8-15(12-14)13-16-9-2-4-11-20(16,18)19/h5,7-8,12,17H,2-4,9-11,13H2
InChIKeyGANJOQLDQQAMNP-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.35
Rot. Bonds3

About 4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol

4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol (PubChem CID 116816644) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol
PubChem CID116816644
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol
SMILESO=S1(=O)CCCCN1Cc1cccc(C#CCCO)c1
InChIInChI=1S/C15H19NO3S/c17-10-3-1-6-14-7-5-8-15(12-14)13-16-9-2-4-11-20(16,18)19/h5,7-8,12,17H,2-4,9-11,13H2
InChIKeyGANJOQLDQQAMNP-UHFFFAOYSA-N
XLogP1.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol
CID 60813165
4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol
CID 116816647
2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79874034
4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63217778
4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one
CID 79469513
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 55031427
4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-3-carboxamide
CID 83099089
4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol
CID 62972396
4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63635212
4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 102964582
N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide
CID 79157672
3-(4-hydroxybut-1-ynyl)-N-piperidin-1-ylbenzenesulfonamide
CID 83015509

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol (CID 116816644) is 4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol is O=S1(=O)CCCCN1Cc1cccc(C#CCCO)c1.
What is the InChIKey of 4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol?
The InChIKey is GANJOQLDQQAMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-10-3-1-6-14-7-5-8-15(12-14)13-16-9-2-4-11-20(16,18)19/h5,7-8,12,17H,2-4,9-11,13H2.
What are the key properties of 4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol?
4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol has a molecular weight of 293.39 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 116816644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).