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

C8H15NO6S — CID 107849829

IUPAC2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(C(CO)(CO)CO)S1(=O)=O
InChIInChI=1S/C8H15NO6S/c1-7(2)6(13)9(16(7,14)15)8(3-10,4-11)5-12/h10-12H,3-5H2,1-2H3
InChIKeyZCFJWKZEFRPVEV-UHFFFAOYSA-N
MW253.28 g/mol
LogP-2.35
Rot. Bonds4

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

2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 107849829) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID107849829
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(C(CO)(CO)CO)S1(=O)=O
InChIInChI=1S/C8H15NO6S/c1-7(2)6(13)9(16(7,14)15)8(3-10,4-11)5-12/h10-12H,3-5H2,1-2H3
InChIKeyZCFJWKZEFRPVEV-UHFFFAOYSA-N
XLogP-2.35
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-2.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 107849829) is 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(C(CO)(CO)CO)S1(=O)=O.
What is the InChIKey of 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is ZCFJWKZEFRPVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-7(2)6(13)9(16(7,14)15)8(3-10,4-11)5-12/h10-12H,3-5H2,1-2H3.
What are the key properties of 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 253.28 g/mol, XLogP of -2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 107849829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).