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

C11H10ClNO3S — CID 113277366

IUPAC4-chloro-2-(2-oxooxolan-3-yl)oxybenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1OC1CCOC1=O
InChIInChI=1S/C11H10ClNO3S/c12-6-1-2-7(10(13)17)9(5-6)16-8-3-4-15-11(8)14/h1-2,5,8H,3-4H2,(H2,13,17)
InChIKeyUAGRLCSNVGASGD-UHFFFAOYSA-N
MW271.72 g/mol
LogP1.67
Rot. Bonds3

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

4-chloro-2-(2-oxooxolan-3-yl)oxybenzenecarbothioamide (PubChem CID 113277366) has the molecular formula C11H10ClNO3S and a molecular weight of 271.72 g/mol. Its IUPAC name is 4-chloro-2-(2-oxooxolan-3-yl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(2-oxooxolan-3-yl)oxybenzenecarbothioamide
PubChem CID113277366
Molecular FormulaC11H10ClNO3S
Molecular Weight271.72 g/mol
Exact Mass271.01
IUPAC Name4-chloro-2-(2-oxooxolan-3-yl)oxybenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1OC1CCOC1=O
InChIInChI=1S/C11H10ClNO3S/c12-6-1-2-7(10(13)17)9(5-6)16-8-3-4-15-11(8)14/h1-2,5,8H,3-4H2,(H2,13,17)
InChIKeyUAGRLCSNVGASGD-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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Related Compounds

3-chloro-4-(2-oxooxolan-3-yl)oxybenzenecarbothioamide
CID 61388989
(2-oxooxolan-3-yl) 5-chloro-2-hydroxybenzoate
CID 23824523
4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide
CID 113277364
3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one
CID 43379132
3-(2-fluoro-4-methylphenoxy)oxolan-2-one
CID 143191698
5-chloro-2-(oxan-4-ylamino)benzenecarbothioamide
CID 55080277
4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide
CID 55191266
2-(2-carbamothioyl-5-chlorophenoxy)butanamide
CID 113277371
3-[2-(aminomethyl)-4,6-dichlorophenoxy]oxolan-2-one
CID 60887506
5-chloro-2-cyclohexyloxybenzenecarbothioamide
CID 62493544
2-chloro-6-(2-oxooxolan-3-yl)oxybenzonitrile
CID 114322512
ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate
CID 113277353

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-oxooxolan-3-yl)oxybenzenecarbothioamide?
The IUPAC name of 4-chloro-2-(2-oxooxolan-3-yl)oxybenzenecarbothioamide (CID 113277366) is 4-chloro-2-(2-oxooxolan-3-yl)oxybenzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(2-oxooxolan-3-yl)oxybenzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(2-oxooxolan-3-yl)oxybenzenecarbothioamide is NC(=S)c1ccc(Cl)cc1OC1CCOC1=O.
What is the InChIKey of 4-chloro-2-(2-oxooxolan-3-yl)oxybenzenecarbothioamide?
The InChIKey is UAGRLCSNVGASGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3S/c12-6-1-2-7(10(13)17)9(5-6)16-8-3-4-15-11(8)14/h1-2,5,8H,3-4H2,(H2,13,17).
What are the key properties of 4-chloro-2-(2-oxooxolan-3-yl)oxybenzenecarbothioamide?
4-chloro-2-(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 4-chloro-2-(2-oxooxolan-3-yl)oxybenzenecarbothioamide is sourced from PubChem (CID 113277366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).