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

C10H17NO4S — CID 104549117

IUPAC2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(C2CCC(O)CC2)S1(=O)=O
InChIInChI=1S/C10H17NO4S/c1-10(2)9(13)11(16(10,14)15)7-3-5-8(12)6-4-7/h7-8,12H,3-6H2,1-2H3
InChIKeyYWIMLKJVQBWTSL-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.24
Rot. Bonds1

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

2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 104549117) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID104549117
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(C2CCC(O)CC2)S1(=O)=O
InChIInChI=1S/C10H17NO4S/c1-10(2)9(13)11(16(10,14)15)7-3-5-8(12)6-4-7/h7-8,12H,3-6H2,1-2H3
InChIKeyYWIMLKJVQBWTSL-UHFFFAOYSA-N
XLogP0.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-Hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550531
2-(4-Hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550794
2-(4-Hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 106131431
2-[(3-Hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 106131638
2-(6-Hydroxyhexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 107705177
2-(2-Hydroxycycloheptyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 112697483
2-(2-Hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 115681816
2-(4-Hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 117030059

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 104549117) is 2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(C2CCC(O)CC2)S1(=O)=O.
What is the InChIKey of 2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is YWIMLKJVQBWTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-10(2)9(13)11(16(10,14)15)7-3-5-8(12)6-4-7/h7-8,12H,3-6H2,1-2H3.
What are the key properties of 2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 247.32 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 104549117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).