2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C7H13NO4S — CID 79887303

IUPAC2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCO)S1(=O)=O
InChIInChI=1S/C7H13NO4S/c1-7(2)6(10)8(4-3-5-9)13(7,11)12/h9H,3-5H2,1-2H3
InChIKeyMERBTJIMGYGDIA-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.68
Rot. Bonds3

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

2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79887303) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79887303
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCO)S1(=O)=O
InChIInChI=1S/C7H13NO4S/c1-7(2)6(10)8(4-3-5-9)13(7,11)12/h9H,3-5H2,1-2H3
InChIKeyMERBTJIMGYGDIA-UHFFFAOYSA-N
XLogP-0.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-Difluoro-3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 106172592
2-(3-Fluoro-2-hydroxypropyl)-4,4-dimethyl-1lambda6,2-thiazetidine-1,1,3-trione
CID 165600805
1-[3-(Hydroxymethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
CID 65993037
1-[3-(Hydroxymethyl)azetidin-1-yl]-2-methylsulfonylethanone
CID 65993255
3-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid
CID 79875450
2-(2-Hydroxyethyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886077
2-(4-Hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886167
2-(2-Hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887392
2-(3-Hydroxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 80076653
2-(2,3-Dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 82850588
2-(3-Hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104318547
1-[3-(Hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one
CID 104520504

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79887303) is 2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CCCO)S1(=O)=O.
What is the InChIKey of 2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is MERBTJIMGYGDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-7(2)6(10)8(4-3-5-9)13(7,11)12/h9H,3-5H2,1-2H3.
What are the key properties of 2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 207.25 g/mol, XLogP of -0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79887303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).