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

C16H21NO3S — CID 116816647

IUPAC4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol
SMILESCC(c1cccc(C#CCCO)c1)N1CCCCS1(=O)=O
InChIInChI=1S/C16H21NO3S/c1-14(17-10-3-5-12-21(17,19)20)16-9-6-8-15(13-16)7-2-4-11-18/h6,8-9,13-14,18H,3-5,10-12H2,1H3
InChIKeyQNABNQKWADLJFM-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.91
Rot. Bonds3

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

4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol (PubChem CID 116816647) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol
PubChem CID116816647
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol
SMILESCC(c1cccc(C#CCCO)c1)N1CCCCS1(=O)=O
InChIInChI=1S/C16H21NO3S/c1-14(17-10-3-5-12-21(17,19)20)16-9-6-8-15(13-16)7-2-4-11-18/h6,8-9,13-14,18H,3-5,10-12H2,1H3
InChIKeyQNABNQKWADLJFM-UHFFFAOYSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol (CID 116816647) is 4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol is CC(c1cccc(C#CCCO)c1)N1CCCCS1(=O)=O.
What is the InChIKey of 4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol?
The InChIKey is QNABNQKWADLJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-14(17-10-3-5-12-21(17,19)20)16-9-6-8-15(13-16)7-2-4-11-18/h6,8-9,13-14,18H,3-5,10-12H2,1H3.
What are the key properties of 4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol?
4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol has a molecular weight of 307.42 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 116816647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).