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

C11H19NO4S — CID 106131863

IUPAC2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC2CCC(O)CC2)S1(=O)=O
InChIInChI=1S/C11H19NO4S/c1-11(2)10(14)12(17(11,15)16)7-8-3-5-9(13)6-4-8/h8-9,13H,3-7H2,1-2H3
InChIKeyGTFAHDPISABCEC-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.49
Rot. Bonds2

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

2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 106131863) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID106131863
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC2CCC(O)CC2)S1(=O)=O
InChIInChI=1S/C11H19NO4S/c1-11(2)10(14)12(17(11,15)16)7-8-3-5-9(13)6-4-8/h8-9,13H,3-7H2,1-2H3
InChIKeyGTFAHDPISABCEC-UHFFFAOYSA-N
XLogP0.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 106131863) is 2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CC2CCC(O)CC2)S1(=O)=O.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is GTFAHDPISABCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-11(2)10(14)12(17(11,15)16)7-8-3-5-9(13)6-4-8/h8-9,13H,3-7H2,1-2H3.
What are the key properties of 2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 261.34 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 106131863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).