N-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide

C9H17NO4S — CID 43418031

IUPACN-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCCC(CO)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-2-8(5-11)10-9(12)7-3-4-15(13,14)6-7/h7-8,11H,2-6H2,1H3,(H,10,12)
InChIKeyJMLXTUVJOPMXDH-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.69
Rot. Bonds4

About N-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide

N-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 43418031) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID43418031
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC NameN-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCCC(CO)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-2-8(5-11)10-9(12)7-3-4-15(13,14)6-7/h7-8,11H,2-6H2,1H3,(H,10,12)
InChIKeyJMLXTUVJOPMXDH-UHFFFAOYSA-N
XLogP-0.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide (CID 43418031) is N-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide is CCC(CO)NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is JMLXTUVJOPMXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-2-8(5-11)10-9(12)7-3-4-15(13,14)6-7/h7-8,11H,2-6H2,1H3,(H,10,12).
What are the key properties of N-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide?
N-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 235.30 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 43418031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).