2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C9H17NO4S2 — CID 106159456

IUPAC2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCSC(CO)C(C)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO4S2/c1-6(7(5-11)15-4)10-8(12)9(2,3)16(10,13)14/h6-7,11H,5H2,1-4H3
InChIKeyREWAITWHBCJJQF-UHFFFAOYSA-N
MW267.37 g/mol
LogP0.05
Rot. Bonds4

About 2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 106159456) has the molecular formula C9H17NO4S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID106159456
Molecular FormulaC9H17NO4S2
Molecular Weight267.37 g/mol
Exact Mass267.06
IUPAC Name2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCSC(CO)C(C)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO4S2/c1-6(7(5-11)15-4)10-8(12)9(2,3)16(10,13)14/h6-7,11H,5H2,1-4H3
InChIKeyREWAITWHBCJJQF-UHFFFAOYSA-N
XLogP0.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 106159456) is 2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CSC(CO)C(C)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is REWAITWHBCJJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S2/c1-6(7(5-11)15-4)10-8(12)9(2,3)16(10,13)14/h6-7,11H,5H2,1-4H3.
What are the key properties of 2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 267.37 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 106159456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).