2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide

C13H16ClNO2S — CID 62497722

IUPAC2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1OCC1CCCCO1
InChIInChI=1S/C13H16ClNO2S/c14-10-5-3-6-11(12(10)13(15)18)17-8-9-4-1-2-7-16-9/h3,5-6,9H,1-2,4,7-8H2,(H2,15,18)
InChIKeyXWWNDNPRKRUHTM-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.92
Rot. Bonds4

About 2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide

2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide (PubChem CID 62497722) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide
PubChem CID62497722
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1OCC1CCCCO1
InChIInChI=1S/C13H16ClNO2S/c14-10-5-3-6-11(12(10)13(15)18)17-8-9-4-1-2-7-16-9/h3,5-6,9H,1-2,4,7-8H2,(H2,15,18)
InChIKeyXWWNDNPRKRUHTM-UHFFFAOYSA-N
XLogP2.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

2-amino-3-(oxan-2-ylmethoxy)phenol
CID 114764427
2-[(3-chloro-2-nitrophenoxy)methyl]oxane
CID 113458787
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline
CID 26189169
N'-hydroxy-2-(oxan-2-ylmethoxy)benzenecarboximidamide
CID 43200025
2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid
CID 113386241
4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide
CID 81303078
2-chloro-6-[2-(oxolan-2-yl)ethoxy]benzenecarboximidamide
CID 113277398
3-chloro-2-(oxolan-2-ylmethoxy)aniline
CID 43187374
2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321
4-chloro-2-(oxan-2-ylmethoxy)aniline
CID 62306028
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide (CID 62497722) is 2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide is NC(=S)c1c(Cl)cccc1OCC1CCCCO1.
What is the InChIKey of 2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide?
The InChIKey is XWWNDNPRKRUHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c14-10-5-3-6-11(12(10)13(15)18)17-8-9-4-1-2-7-16-9/h3,5-6,9H,1-2,4,7-8H2,(H2,15,18).
What are the key properties of 2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide?
2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide has a molecular weight of 285.80 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide is sourced from PubChem (CID 62497722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).