2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide

C12H16ClNO2S — CID 113277332

IUPAC2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
SMILESCC(C)(O)CCOc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C12H16ClNO2S/c1-12(2,15)6-7-16-9-5-3-4-8(13)10(9)11(14)17/h3-5,15H,6-7H2,1-2H3,(H2,14,17)
InChIKeyWGHHEDVGBUWBKU-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.51
Rot. Bonds5

About 2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide

2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide (PubChem CID 113277332) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
PubChem CID113277332
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
SMILESCC(C)(O)CCOc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C12H16ClNO2S/c1-12(2,15)6-7-16-9-5-3-4-8(13)10(9)11(14)17/h3-5,15H,6-7H2,1-2H3,(H2,14,17)
InChIKeyWGHHEDVGBUWBKU-UHFFFAOYSA-N
XLogP2.51
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide
CID 114271305
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
CID 114320455
2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide
CID 62496562
4-(2-amino-6-chlorophenoxy)-2-methylbutan-2-ol
CID 107715982
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355688
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 114323128
2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 113277340
2-chloro-6-(cyclopropylmethoxy)benzenecarbothioamide
CID 62495370
2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide
CID 113277323
2-[(2-bromophenyl)methoxy]-6-chlorobenzenecarbothioamide
CID 114322938

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide (CID 113277332) is 2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide is CC(C)(O)CCOc1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide?
The InChIKey is WGHHEDVGBUWBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-12(2,15)6-7-16-9-5-3-4-8(13)10(9)11(14)17/h3-5,15H,6-7H2,1-2H3,(H2,14,17).
What are the key properties of 2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide?
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide has a molecular weight of 273.78 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide is sourced from PubChem (CID 113277332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).