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

C10H17NO5S — CID 114170337

IUPAC2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(C2(CO)CCOCC2)S1(=O)=O
InChIInChI=1S/C10H17NO5S/c1-9(2)8(13)11(17(9,14)15)10(7-12)3-5-16-6-4-10/h12H,3-7H2,1-2H3
InChIKeyBPVIPXHFDFWPCE-UHFFFAOYSA-N
MW263.31 g/mol
LogP-0.52
Rot. Bonds2

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

2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 114170337) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID114170337
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(C2(CO)CCOCC2)S1(=O)=O
InChIInChI=1S/C10H17NO5S/c1-9(2)8(13)11(17(9,14)15)10(7-12)3-5-16-6-4-10/h12H,3-7H2,1-2H3
InChIKeyBPVIPXHFDFWPCE-UHFFFAOYSA-N
XLogP-0.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 114170337) is 2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(C2(CO)CCOCC2)S1(=O)=O.
What is the InChIKey of 2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is BPVIPXHFDFWPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-9(2)8(13)11(17(9,14)15)10(7-12)3-5-16-6-4-10/h12H,3-7H2,1-2H3.
What are the key properties of 2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 263.31 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)oxan-4-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 114170337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).