3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide

C11H10ClNO3S — CID 61388989

IUPAC3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide
SMILESNC(=S)c1ccc(OC2CCOC2=O)c(Cl)c1
InChIInChI=1S/C11H10ClNO3S/c12-7-5-6(10(13)17)1-2-8(7)16-9-3-4-15-11(9)14/h1-2,5,9H,3-4H2,(H2,13,17)
InChIKeyUPVGVKFSIJRLFP-UHFFFAOYSA-N
MW271.72 g/mol
LogP1.67
Rot. Bonds3

About 3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide

3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide (PubChem CID 61388989) has the molecular formula C11H10ClNO3S and a molecular weight of 271.72 g/mol. Its IUPAC name is 3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide
PubChem CID61388989
Molecular FormulaC11H10ClNO3S
Molecular Weight271.72 g/mol
Exact Mass271.01
IUPAC Name3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide
SMILESNC(=S)c1ccc(OC2CCOC2=O)c(Cl)c1
InChIInChI=1S/C11H10ClNO3S/c12-7-5-6(10(13)17)1-2-8(7)16-9-3-4-15-11(9)14/h1-2,5,9H,3-4H2,(H2,13,17)
InChIKeyUPVGVKFSIJRLFP-UHFFFAOYSA-N
XLogP1.67
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide?
The IUPAC name of 3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide (CID 61388989) is 3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide is NC(=S)c1ccc(OC2CCOC2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide?
The InChIKey is UPVGVKFSIJRLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3S/c12-7-5-6(10(13)17)1-2-8(7)16-9-3-4-15-11(9)14/h1-2,5,9H,3-4H2,(H2,13,17).
What are the key properties of 3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide?
3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide has a molecular weight of 271.72 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide is sourced from PubChem (CID 61388989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).