2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C10H19NO4S — CID 104549401

IUPAC2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCC(CC)(CO)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H19NO4S/c1-5-10(6-2,7-12)11-8(13)9(3,4)16(11,14)15/h12H,5-7H2,1-4H3
InChIKeyYSSSTHMGQGCQKT-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.49
Rot. Bonds4

About 2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 104549401) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID104549401
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCC(CC)(CO)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H19NO4S/c1-5-10(6-2,7-12)11-8(13)9(3,4)16(11,14)15/h12H,5-7H2,1-4H3
InChIKeyYSSSTHMGQGCQKT-UHFFFAOYSA-N
XLogP0.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Related Compounds

2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbutanoic acid
CID 79875099
2-(1-Hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549057
2-[1-(Hydroxymethyl)cyclopentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549363
2-(1-Hydroxy-2-methylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549670
2-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550460
2-(1-Hydroxy-3-methylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550496
2-(1,3-Dihydroxy-2-methylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550709
2-(1-Hydroxy-3-methylpentan-3-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 106172452
2-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 107849829
2-[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 107866937
2-[4-(Hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 114170337
2-(4-Hydroxy-2-methylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 116344263

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 104549401) is 2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CCC(CC)(CO)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is YSSSTHMGQGCQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-5-10(6-2,7-12)11-8(13)9(3,4)16(11,14)15/h12H,5-7H2,1-4H3.
What are the key properties of 2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 249.33 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 104549401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).