4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide

C13H16ClNO2S — CID 113277364

IUPAC4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1OCCC1CCCO1
InChIInChI=1S/C13H16ClNO2S/c14-9-3-4-11(13(15)18)12(8-9)17-7-5-10-2-1-6-16-10/h3-4,8,10H,1-2,5-7H2,(H2,15,18)
InChIKeyOSWMSUGLTJZEBJ-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.92
Rot. Bonds5

About 4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide

4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide (PubChem CID 113277364) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide
PubChem CID113277364
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1OCCC1CCCO1
InChIInChI=1S/C13H16ClNO2S/c14-9-3-4-11(13(15)18)12(8-9)17-7-5-10-2-1-6-16-10/h3-4,8,10H,1-2,5-7H2,(H2,15,18)
InChIKeyOSWMSUGLTJZEBJ-UHFFFAOYSA-N
XLogP2.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarboximidamide
CID 113277413
4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
CID 63093678
2-[5-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65164179
5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 83146040
3-chloro-N'-hydroxy-4-[2-(oxolan-2-yl)ethoxy]benzenecarboximidamide
CID 77057918
4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159009
4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide
CID 81303078
3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 65160952
4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 114323128
(NE)-N-[1-[4-methoxy-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethylidene]hydroxylamine
CID 82002078
3-[4-fluoro-3-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 114675226
[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid
CID 65162445

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide (CID 113277364) is 4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1OCCC1CCCO1.
What is the InChIKey of 4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide?
The InChIKey is OSWMSUGLTJZEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c14-9-3-4-11(13(15)18)12(8-9)17-7-5-10-2-1-6-16-10/h3-4,8,10H,1-2,5-7H2,(H2,15,18).
What are the key properties of 4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide?
4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide has a molecular weight of 285.80 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 113277364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).