2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C10H19NO4S — CID 107705177

IUPAC2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCCCCO)S1(=O)=O
InChIInChI=1S/C10H19NO4S/c1-10(2)9(13)11(16(10,14)15)7-5-3-4-6-8-12/h12H,3-8H2,1-2H3
InChIKeyGBUPIZNDBMMRFA-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.49
Rot. Bonds6

About 2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 107705177) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID107705177
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCCCCO)S1(=O)=O
InChIInChI=1S/C10H19NO4S/c1-10(2)9(13)11(16(10,14)15)7-5-3-4-6-8-12/h12H,3-8H2,1-2H3
InChIKeyGBUPIZNDBMMRFA-UHFFFAOYSA-N
XLogP0.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 107705177) is 2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CCCCCCO)S1(=O)=O.
What is the InChIKey of 2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is GBUPIZNDBMMRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2)9(13)11(16(10,14)15)7-5-3-4-6-8-12/h12H,3-8H2,1-2H3.
What are the key properties of 2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 249.33 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 107705177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).